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RESEARCH PAPER · RSC Advances · 2020

First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

Muhammad Khalid, Akbar Ali, Rifat Jawaria, Muhammad Adnan Asghar, Sumreen Asim, Muhammad Usman Khan, Riaz Hussain, Muhammad Fayyaz ur Rehman, Christopher J. Ennis, Muhammad Safwan Akram

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First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivativesOriginalAn Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones42A new 1D Cu(II)-W(Cn)8 based coordination polymer: Crystallographic structural architecture, Hirshfeld surface, DFT and luminescent analyses8Green Synthesis, SC-XRD, Non-Covalent Interactive Potential and Electronic Communication via DFT Exploration of Pyridine-Based Hydrazone36Synthesis, physicochemical properties and computational study of donor–acceptor polymer for optical limiting application4Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes15Study of interacting mechanism of amino acid and Alzheimer's drug using vibrational techniques and computational method31Novel Amino Acid Derivatives of Quinolines as Potential Antibacterial and Fluorophore Agents22Structural parameter-modulated nonlinear optical amplitude of acceptor–π–D–π–donor-configured pyrene derivatives: a DFT approach152Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study1Synthesis, characterization and structure–activity relationship of non-linear optical response of chalcone derivatives with in silico insights16Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration58Synthesis, antioxidant, antimicrobial and antiviral docking studies of ethyl 2-(2-(arylidene)hydrazinyl)thiazole-4-carboxylates27Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds40Exploration of structural, electronic and third order nonlinear optical properties of crystalline chalcone systems: Monoarylidene and unsymmetrical diarylidene cycloalkanones26An Efficient Synthesis, Spectroscopic Characterization, and Optical Nonlinearity Response of Novel Salicylaldehyde Thiosemicarbazone Derivatives65Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study19NLO potential exploration for D–π–A heterocyclic organic compounds by incorporation of various π-linkers and acceptor units129Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation90The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides4Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde0Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties85Exploration of Nonlinear Optical Properties of Triphenylamine-Dicyanovinylene Coexisting Donor-π-Acceptor Architecture by the Modification of π-Conjugated Linker34Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study50Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives74Exploration of second and third order nonlinear optical properties for theoretical framework of organic D–π–D–π–A type compounds30Nonlinear optical behavior of non‐centrosymmetric biferrocenyl Schiff‐base derivatives and their DNA binding potential supported by DFT and electrochemical investigations6Comparative Green and Conventional Synthesis of 2-Hydroxy-1-Naphthaldehyde Based Barbiturates and Their DFT Study1Solvatochromism and estimation of ground and excited state dipole moments of 6-aminoquinoline53Study of the molecular interaction between hormone and anti-cancer drug using DFT and vibrational spectroscopic methods305,12-Dihydroindolo[3,2-a]carbazole: A promising scaffold for the design of visible light photoinitiators of polymerization37Microwave-assisted synthesis, DFT theoretical study and biological activities evaluation of two phosphonylated m-toluidine derivatives5Design and Synthesis of Triphenylamine Based Cyano Stilbenes for Picric Acid Sensing and Two Photon Absorption Applications7Exploration of Photophysical and Nonlinear Properties of Salicylaldehyde-Based Functionalized Materials: A Facile Synthetic and DFT Approach14DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene6Intramolecular charge transfer-based linear and nonlinear optical properties of a D–π–A–π–D type organic chromophore: Experimental and computational approach18Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties82Investigation of the Optical Properties of a Novel Class of Quinoline Derivatives and Their Random Laser Properties Using ZnO Nanoparticles6Designing dibenzosilole core based, A 2 –π–A 1 –π–D–π–A 1 –π–A 2 type donor molecules for promising photovoltaic parameters in organic photovoltaic cells25DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties67Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores53Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach71First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules43Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine34Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study10Facile Synthesis of the Shape‐Persistent 4‐Hydroxybenzaldehyde Based Macrocycles and Exploration of their Key Electronic Properties: An Experimental and DFT Approach6Influence of Peripheral Modification of Electron Acceptors in Nonfullerene (O-IDTBR1)-Based Derivatives on Nonlinear Optical Response: DFT/TDDFT Study42Chemical engineering around the 5,12-dihydroindolo[3,2-a]carbazole scaffold: Fine tuning of the optical properties of visible light photoinitiators of polymerization206-Amino-2-(4-fluorophenyl)-4-(trifluoromethyl)quinoline: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study23Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties25Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C2N)12Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study61Novel substituted isoindolinones derived from lawsone: synthesis, characterization, theoretical, biological activity and docking studies7Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials49Computational determination of the electronic structure, optoelectronics, thermodynamics and nonlinear optical properties of undoped and doped pentacene and tetracene8Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate4Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates24TD-DFT and optical properties of 9,9-dioctyl-9Hfluorene-based oligomer in a thin film and design of DFB laser using ellipsometry studies1Experimental and Quantum Chemical Approaches for Hydrazide-based Crystalline Organic Chromophores: Synthesis, SC-XRD, Spectroscopic and Nonlinear Optical Properties8Spectroscopic Studies of Styrylquinoline Copolymers with Different Substituents3Computational Exploration of Structural and Electroinc Peoperties of Ph–B12N12–C6F5 – nHn (n = 0–5) Molecules7Organic Chromophores from D–π–A to D–A’–π–A: Influence of the Auxiliary Acceptor on Energy Levels, Molecular Absorption, and Nonlinear Optical Response1Exploration of electronic and non-linear optical properties of novel 4-Aryl-2-methylpyridine based compounds synthesized via high-yielding Pd(0) catalysed reaction3Spectral characteristics of 3,5-diaminobenzoic acid in pure and mixed solvents: Experimental and theoretical study9First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores54Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction47Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study15Influence of Steric and Electronic Effects in Structure‐Activity Relationships of Schiff Base Ligands: Green Synthesis, Characterization, DFT/TD‐DFT Calculations, Molecular Docking and Biological Studies6Synthesis, structural properties and nonlinear optical response of some aromatic thioamides in bulk vs. laser-processed films0Acid catalyzed one-pot approach towards the synthesis of curcuminoid systems: unsymmetrical diarylidene cycloalkanones, exploration of their single crystals, optical and nonlinear optical properties26Exploration of linear and third-order nonlinear optical properties for donor–π-linker–acceptor chromophores derived from ATT-2 based non-fullerene molecule32Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach31Transition metalides based on facially polarized all- cis -1,2,3,4,5,6-hexafluorocyclohexane – a new class of high performance second order nonlinear optical materials17Molecular structure tuning impact on optical linearity and nonlinearity of novel push-pull conjugated organic systems for photonic applications26A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties29Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective40Exploration of photovoltaic behavior of fused triphenylamine moiety as core donor with modified acceptors: Star-shaped D- π -A conjugated systems95,12‐Dihydroindolo[3,2‐a]Carbazole Derivatives‐Based Water Soluble Photoinitiators for 3D Antibacterial Hydrogels Preparation23Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration: A DFT-Based Exploration25Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study32Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study3Quantum Chemical Exploration of A−π1–D1–π2–D2‑Type Compounds for the Exploration of Chemical Reactivity, Optoelectronic, and Third-order Nonlinear Optical Properties28The Effects of Conjugated Fused Ring System: An Investigation of Electronic, Nonlinear Optical, X-Ray Structural Properties and Computational Studies on Chalcone Derivatives15The impact of structural modifications into benzodithiophene compounds on electronic and optical properties for organic solar cells34Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies0Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties6Facile Synthesis and DFT Analysis of Novel Thiazole-Based Hydrazones: An Experimental and Theoretical Perspective20Tuning nonlinear optical properties of tetracyclopentatetraphenylnene by superhalogens doping: Quantum chemical perspective of novel NLO materials for modern optoelectronic applications14Facile Synthesis, Spectroscopic and Nonlinear Optical Insights of Hydrazinyl-Based Functional Materials: Experimental and DFT Approach9Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour17Synthesis of a novel organic chromophore (HCzN) for photophysical and nonlinear optical response showing its potential in photonic applications4Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior18Femtosecond nonlinear optical properties of push–pull chromopohores using Z-scan technique: experimental and computational studies7Nano‐sized Co(II), Ni(II), and Zr(IV) complexes of quinaldine‐based azo dye for promising therapeutic and catalytic applications: Synthesis, characterization, density functional theory studies and molecular docking38Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT60Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study29D-π-A push-pull chromophores based on N,N-Diethylaniline as a donor for NLO applications: Effects of structural modification of π-linkers28Exploring promising photovoltaic properties of dithiophene-based non-fullerene chromophores for efficient organic solar cells: A DFT approach2Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells6Transmittal Effect Evaluation of Heterocyclic Rings on Nonlinear Optical Ambit of Benzotrithiophene-Based Push-Pull Driving Materials: a Theoretical Approach5Exploration of key electronic and optical nonlinearity properties of synthesized salicylaldehyde based compounds via quantum chemical approach6Exploration of photovoltaic properties towards efficient organic solar cells for Thieno[3,2-b]thiophene fused naphthalene core based acceptor derivatives11First principles study of nonlinear optical, electronic properties and absorption spectra of some anti-HIV drugs: a comparative approach8Theoretical study of static and frequency-dependent nonlinear optical properties of 1-phenyl-2,5-di(thiophen-2-yl)-1H-pyrrole based D-π-A chromophores through π-linkers modifications: A gateway towards giant nonlinear optical compounds16Investigation on the stability of the Enol Tautomer of Favipiravir and its derivatives by DFT, QTAIM, NBO, NLO and 1 H-NMR7Vibrational (FT-IR), electronic (UV-Vis), thermodynamic, and NBO analyses of amide ↔ imide forms of articaine: a computational perspective on prototropic tautomerism5Linear and Nonlinear Optical Responses of Nitrobenzofurazan-Sulfide Derivatives: DFT-QTAIM Investigation on Twisted Intramolecular Charge Transfer70Synthesis and properties of a series of sulfonate ester photoacid generators14Synthesis, photophysical properties and nonlinear response of a bisquinoline A-D-A with aggregation-induced emission for potential application in optoelectronic devices3Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells24Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative45Structural tailoring via end-capped acceptors of thiophene-based C-shaped non-fullerene compounds with A-π-A backbone for the exploration of photovoltaic response11Designing Potential Anti-Alzheimer's Agents: Template Synthesis, Structural and Theoretical Studies, and Biological Evaluation of a Nickel(Ii) Complex with an N4-Tetradentate 1,2,4-Triazole-Derived Ligand0Influence of acceptors on the optical nonlinearity of 5 H -4-oxa-1,6,9-trithia-cyclopenta[ b ]-as-indacene-based chromophores with a push–pull assembly: a DFT approach25Non-linear optical properties of 2,7-naphthyridine derivatives for optical switching applications: a DFT study15Rational design and investigation of nonlinear optical response properties of pyrrolopyrrole aza-BODIPY-based novel push–pull chromophores20Unleashing synergistic co-sensitization of BOA dyes and Ru( ii ) complexes for dye-sensitized solar cells: achieving remarkable efficiency exceeding 10% through comprehensive characterization, advanced modeling, and performance analysis21Heterocyclic Donor Moiety Effect on Optical Nonlinearity Behavior of Chrysene-Based Chromophores with Push–Pull Configuration via the Quantum Chemical Approach6Amplifying performance through co-sensitization of Acrylamide/2-Pyridone dyes in DSSCs14Experimental and DFT Investigation of 6‐arylated‐pyridin‐3‐yl methanol Derivatives2Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach38Synthesis, and evaluation of photophysical properties of a potential DPP-derived photosensitizer for photodynamic therapy with D-A-D architecture6AIE‐Active Ferrocene Appended Linear (D‐π‐A) Aromatic Ester Chromophores: Structural, Theoretical and Effect on Phenyl Ring on Luminescence and Nonlinear Optical Properties4Influence of metal oxides on circumcorannulene for the design of new push-pull corannulene models: applications in nano-electronics, optoelectronics and non-linear optics3DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde13The influence of selenophene π-linker on photovoltaic properties of pyrrole-4,6(5-H)-dione-based chromophores: A quantum chemical study9Synthesis of a new hydrazone-based schiff base: Spectroscopy, single crystal, DNA binding and theoretical studies37Synthesis, characterization and DFT studies of fluorinated aryl derivatives: Electronic and optical responses4Thiophene-based compounds containing naphthalene groups as Hole Transport Materials for efficient Perovskite Solar Cells or light absorbers in Organic Solar Cells10Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach8Highly efficient donor-acceptor configurated Nicotinaldehyde-based small molecules for NLO materials: Base-free deformylation and DFT study10Computational design and experimental investigation of novel thiophene-based organic dyes with N,N-dimethylaminophenyl and morpholinophenyl donors for dye-sensitized solar cells7Synthesis, Photophysical Properties, Theoretical Studies, and Living Cancer Cell Imaging Applications of New 7-(Diethylamino)quinolone Chalcones14DFT calculation and molecular docking studies of designing quinoline-derived anti-Alzheimer agents with NLO response13A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties10Exploring the impact of end-capped moieties on nonlinear optical response in d- π -a configurated based organoboron derivatives: A DFT/TD-DFT study7Exploring the electronic structure of tetrathienylethene derivatives for OLED applications: A theoretical study1Synthesis, thermodynamic and spectroscopic study of violurate salt1Synthèse de nouvelles prodrogues photoactivables ciblant les G-quadruplexes : étude de la photoréaction et design moléculaire pour améliorer la biocompatibilité et l'efficacité d'une nouvelle thérapie anti-cancer0Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations41Exploring the influence of fused heterocyclic donor moieties on optical nonlinearity of styrylthiophene based chromophores: A DFT study4Synthesis, crystal structure, and DFT studies of NHC mediated Pd-PEPPSI complex: Application for Suzuki reaction13Designing of quinoline-based esterase inhibitor: Synthesis, crystal structure, DFT calculations, and molecular docking9Synthesis of oxazole based chromophores via Pd (0) catalyzed reactions: experimental and computational studies1Facile synthesis, SC-XRD, spectroscopic characterization & key electronic properties of nicotinaldehyde based scaffolds3Effect of electron-donating and -withdrawing substitutions in naphthoquinone sensitizers: The structure engineering of dyes for DSSCs in Quantum Chemical Study9RETRACTED: Synthesis, Crystal Structure, and Theoretical Screening of Solvatochromism and Light-Harvesting Performance of Hexamine V-Substituted Lindqvist-Based Photosensitizer for Photovoltaic Solar Cells5Experimental, quantum chemical spectroscopic investigation, topological, molecular docking/dynamics and biological assessment studies of 2,6-Dihydroxy-4-methyl quinoline6Synthesis, structural and theoretical studies, and biological evaluation of a nickel(II) complex derived from N4-tetradentate 1,2,4-triazole-derived ligand as potential anti-Alzheimer's agent2Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study7Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells1

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  1. An Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones

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  2. A new 1D Cu(II)-W(Cn)8 based coordination polymer: Crystallographic structural architecture, Hirshfeld surface, DFT and luminescent analyses

    Journal of Organometallic Chemistry · 2020-09-01

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  3. Green Synthesis, SC-XRD, Non-Covalent Interactive Potential and Electronic Communication via DFT Exploration of Pyridine-Based Hydrazone

    Crystals · 2020-09-02

    Akbar Ali, Muhammad Khalid, Saba Abid, Muhammad Nawaz Tahir, Javed Iqbal M, Muhammad Haroon Ashfaq, Fariha Kanwal, Changrui Lu, Muhammad Fayyaz ur Rehman

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  4. Synthesis, physicochemical properties and computational study of donor–acceptor polymer for optical limiting application

    SN Applied Sciences · 2020-09-23

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  5. Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes

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  6. Study of interacting mechanism of amino acid and Alzheimer's drug using vibrational techniques and computational method

    Journal of Molecular Structure · 2020-11-27

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  7. Novel Amino Acid Derivatives of Quinolines as Potential Antibacterial and Fluorophore Agents

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  8. Structural parameter-modulated nonlinear optical amplitude of acceptor–π–D–π–donor-configured pyrene derivatives: a DFT approach

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  9. Far-Red to Near Infrared Emissive Aqueous Nanoparticles Based on a New Organic Material with Three BODIPY Dyes at the Periphery of the Core: A Combined Experimental and Theoretical Study

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  10. Synthesis, characterization and structure–activity relationship of non-linear optical response of chalcone derivatives with in silico insights

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  11. Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration

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  12. Synthesis, antioxidant, antimicrobial and antiviral docking studies of ethyl 2-(2-(arylidene)hydrazinyl)thiazole-4-carboxylates

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  13. Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds

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  14. Exploration of structural, electronic and third order nonlinear optical properties of crystalline chalcone systems: Monoarylidene and unsymmetrical diarylidene cycloalkanones

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  15. An Efficient Synthesis, Spectroscopic Characterization, and Optical Nonlinearity Response of Novel Salicylaldehyde Thiosemicarbazone Derivatives

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  16. Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study

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  17. NLO potential exploration for D–π–A heterocyclic organic compounds by incorporation of various π-linkers and acceptor units

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  18. Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation

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  19. The influence of chalcogen atom on conformation and phase transition in chalcogenazinoquinolinium monoiodides

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  20. Characterization of Structure-Property Relations and Second Harmonic Generation of 6-Methoxy-2-Naphthaldehyde

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  21. Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties

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  22. Exploration of Nonlinear Optical Properties of Triphenylamine-Dicyanovinylene Coexisting Donor-π-Acceptor Architecture by the Modification of π-Conjugated Linker

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  23. Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study

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  24. Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives

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  25. Exploration of second and third order nonlinear optical properties for theoretical framework of organic D–π–D–π–A type compounds

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  26. Nonlinear optical behavior of non‐centrosymmetric biferrocenyl Schiff‐base derivatives and their DNA binding potential supported by DFT and electrochemical investigations

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  27. Comparative Green and Conventional Synthesis of 2-Hydroxy-1-Naphthaldehyde Based Barbiturates and Their DFT Study

    Polycyclic aromatic compounds · 2021-10-01

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  28. Solvatochromism and estimation of ground and excited state dipole moments of 6-aminoquinoline

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2021-10-19

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  29. Study of the molecular interaction between hormone and anti-cancer drug using DFT and vibrational spectroscopic methods

    Journal of Molecular Structure · 2021-11-08

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  30. 5,12-Dihydroindolo[3,2-a]carbazole: A promising scaffold for the design of visible light photoinitiators of polymerization

    European Polymer Journal · 2021-11-17

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  31. Microwave-assisted synthesis, DFT theoretical study and biological activities evaluation of two phosphonylated m-toluidine derivatives

    Journal of Molecular Structure · 2021-11-17

    Ines Haddadi, Abdelkader Hellal, Imene Kirouani, Houdheifa Layaida, Chawki Bensouıcı

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  32. Design and Synthesis of Triphenylamine Based Cyano Stilbenes for Picric Acid Sensing and Two Photon Absorption Applications

    ChemistrySelect · 2021-11-23

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  33. Exploration of Photophysical and Nonlinear Properties of Salicylaldehyde-Based Functionalized Materials: A Facile Synthetic and DFT Approach

    ACS Omega · 2021-12-03

    Muhammad Imran, Muhammad Khalid, Rifat Jawaria, Asif Ali, Muhammad Adnan Asghar, Zahid Shafiq, Mohammed Ali Assiri, Hafiza Munazza Lodhi, Ataualpa Albert Carmo Braga

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  34. DFT/TDDFT studies of the structural, electronic, NBO and non-linear optical proper-ties of triphenylamine functionalized tetrathiafulvalene

    Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry : · 2021-12-15

    Mohammed Bouachrıne, Ahmed Azaid, Tayeb Abram, Rchid Kacimi, Marzouk Raftani, Abdelouahid Sbai, Tahar Lakhlifi

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  35. Intramolecular charge transfer-based linear and nonlinear optical properties of a D–π–A–π–D type organic chromophore: Experimental and computational approach

    Journal of Nonlinear Optical Physics & Materials · 2021-12-18

    Mohd Mehkoom, Abid Ali, Mohammad Jane Alam, Farman Ali, S. M. Afzal, Shabbir Ahmad

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  36. Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties

    Journal of Molecular Structure · 2021-12-26

    Shashi Janeoo, Reenu Reenu, Amandeep Saroa, Rakesh Kumar, Harminder Kaur

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  37. Investigation of the Optical Properties of a Novel Class of Quinoline Derivatives and Their Random Laser Properties Using ZnO Nanoparticles

    Molecules · 2021-12-27

    Abdulrahman Ibrahim Almansour, Natarajan Arumugam, Saradh Prasad, Raju Suresh Kumar, Mohamad Saleh AlSalhi, Manal Fahad Alkaltham, Haya bint Abdulaziz Al-Tamimi

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  38. Designing dibenzosilole core based, A 2 –π–A 1 –π–D–π–A 1 –π–A 2 type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

    RSC Advances · 2022-01-01

    Saima Rani, Nabil Al‐Zaqri, Javed Iqbal M, Sahar Javaid Akram, Ahmed M. A. Boshaala, Rana Farhat Mehmood, Muhammad Umar Saeed, Ehsan Ullah Rashid, Rasheed Ahmad Khera

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  39. DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

    RSC Advances · 2022-01-01

    Nimra Maqsood, Areeba Asif, Khurshid Ayub, Javed Iqbal M, Ashraf Y. Elnaggar, Gaber A. M. Mersal, Mohamed M. Ibrahim, Salah M. El‐Bahy

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  40. Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores

    RSC Advances · 2022-01-01

    Muhammad Nadeem Arshad, Muhammad Khalid, Ghulam shabbir, Mohammad Asad, Abdullah Mohamed Asiri, Maha Moteb Alotaibi, Ataualpa Albert Carmo Braga, Anish Khan

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  41. Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach

    RSC Advances · 2022-01-01

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  42. First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules

    RSC Advances · 2022-01-01

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  43. Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

    RSC Advances · 2022-01-01

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  44. Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study

    RSC Advances · 2022-01-01

    Tamseela Bibi, Tabish Jadoon, Khurshid Ayub

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  45. Facile Synthesis of the Shape‐Persistent 4‐Hydroxybenzaldehyde Based Macrocycles and Exploration of their Key Electronic Properties: An Experimental and DFT Approach

    ChemistrySelect · 2022-02-17

    Mumtaz Ali, Abdul Latif, Saeeda Bibi, Sardar Ali, Akbar Ali, Manzoor Ahmad, Rashid M Ahmad, Adnan Ali Khan, Ajmal Khan, Alany Ingrid Ribeiro, Ahmed Al‐Harrasi, Umar Farooq

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  46. Influence of Peripheral Modification of Electron Acceptors in Nonfullerene (O-IDTBR1)-Based Derivatives on Nonlinear Optical Response: DFT/TDDFT Study

    ACS Omega · 2022-03-31

    Muhammad Nadeem Arshad, Muhammad Khalid, Mohammad Asad, Ataualpa Albert Carmo Braga, Abdullah Mohamed Asiri, Maha Moteb Alotaibi

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  47. Chemical engineering around the 5,12-dihydroindolo[3,2-a]carbazole scaffold: Fine tuning of the optical properties of visible light photoinitiators of polymerization

    European Polymer Journal · 2022-04-23

    Fatima Hammoud, Akram Hijazi, Malika Ibrahim‐Ouali, Jacques Lalevée, Frédéric Dumur

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  48. 6-Amino-2-(4-fluorophenyl)-4-(trifluoromethyl)quinoline: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

    Polycyclic aromatic compounds · 2022-05-16

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  49. Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties

    Optical and Quantum Electronics · 2022-06-06

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  50. Enhanced non-linear optical response of alkali metal-doped nitrogenated holey graphene (C2N)

    Journal of Molecular Structure · 2022-06-23

    Wisha Akram, Emaan Nadeem, Khurshid Ayub, Javed Iqbal M, Mohammed Sultan Al-Buriahi, Sultan E. Alomairy, Khadijah Mohammedsaleh Katubi, Awad A. Ibraheem

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