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RESEARCH PAPER · RSC Advances · 2021

Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response

Muhammad Adeel, Muhammad Khalid, Malik Aman Ullah, Shabbir Muhammad, Muhammad Usman Khan, Muhammad Nawaz Tahir, Ilham Khan, Muhammad Adnan Asghar, Khawar Shahzad Mughal

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Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical responseOriginalDesigning of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells86Computational and theoretical study of subphthalocyanine based derivatives by varying acceptors to increase the efficiency of organic solar cells24Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives74Design and supramolecular architecture of stepped molecular aggregation in monochloroacetate salt of 2-aminopyridine: Its bacterial and cancer inhibitory properties8Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells84Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells101A combined experimental and theoretical study of alkyl 2-(3-benzoyl-4‑hydroxy-1,1-dioxido-2H-benzo[e][1,2]thiazin-2-yl)acetates: Synthesis, X-ray crystallography and DFT8End-capped modification of Y-Shaped dithienothiophen[3,2-b]-pyrrolobenzothiadiazole (TPBT) based non-fullerene acceptors for high performance organic solar cells by using DFT approach58Synthesis, photophysical, electrochemical and computational studies of novel 2-aminoimidazolones with D-π-A framework14Exploring the quinoidal oligothiophenes to their robust limit for efficient linear and nonlinear optical response properties17Engineering of A-π-D-π-A system based non-fullerene acceptors to enhance the photovoltaic properties of organic solar cells; A DFT approach26Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties25Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells5Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells59A DFT study of nonlinear optical response of supersalt (Al(BH4)3) doped boron nitride13Deciphering 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 Materials49Structural modification on Dimethoxythienothiophene based non-fullerene acceptor molecule for construction of high-performance organic chromophores by employing DFT approach41DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell27Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates24Connecting two intrinsic electron donor and acceptor moieties through distinctive π-bridging units to explore their optical and nonlinear optical properties31End-group modification of terminal acceptors on benzothiadiazole-based BT2F-IC4F molecule to establish efficient organic solar cells43First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based chromophores54Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells11Theoretical framework for achieving high V oc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics74Designing of anthracene-arylamine hole transporting materials for organic and perovskite solar cells7Study of the Crystal Architecture, Optoelectronic Characteristics, and Nonlinear Optical Properties of 4-Amino Antipyrine Schiff Bases38Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell14Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour17A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores9Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells6Probing the REDOX effect of helical tetraspirobenzene on nonlinear optical properties2Exploration of photovoltaic properties towards efficient organic solar cells for Thieno[3,2-b]thiophene fused naphthalene core based acceptor derivatives11Torch-like high-performance NLO and electrochromic bifunctional molecular switch exhibiting superalkalide and superalkali metal salt characteristics7DFT insight of methoxy diphenylamine-substituted carbazole derivatives as hole transport material for efficient perovskite and organic solar cell4Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells24Computational Insights into the Fusion of Thiophene to Aza BODIPY Based Molecules for Better Organic Solar Cell Applications10Designing the electron push-pull chromophores through the joining of triphenylamine and triphenylborane for efficient nonlinear optical and photovoltaic properties20Highly efficient donor-acceptor configurated Nicotinaldehyde-based small molecules for NLO materials: Base-free deformylation and DFT study10Computational exploration of nonlinear optical properties in supramolecular naphthalene diimides and nucleotide complexes6Solvent solute interaction (IEFPCM model), Michael addition-based anticancer drug synthesis, FTIR, NMR, and UV–visible investigations of spirooxindole-pyranoindole (2AIPC) − in vitro and in silico anti-cancer activity21Exploring the impact of end-capped moieties on nonlinear optical response in d- π -a configurated based organoboron derivatives: A DFT/TD-DFT study7Design and DFT calculations of optoelectronic material based on thiazolobenzimidazole-coupled isatin derivatives24Computational insights into the static, solvent and frequency-dependent nonlinear optical properties of head-to-tail novel non-fullerene compounds for modern electro-optic applications4Synthesis of oxazole based chromophores via Pd (0) catalyzed reactions: experimental and computational studies1Facile synthesis, SC-XRD, spectroscopic characterization & key electronic properties of nicotinaldehyde based scaffolds3Enhancing the photovoltaic properties of phenothiazine-based chromophores via structural integration of selenophene analogues1Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study0Modelling of (N-vinylcarbazole)/fullerene nanoheterojunction for organic solar cells and photovoltaics applications – A DFT approach1Metal‐Free Benzothioxanthene Imide Based Dyes for Organic Light‐Emitting Electrochemical Cells6Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells1Exploring the influence of end-capped moieties on the photovoltaic properties of thiazolo [5,4-d] thiazole based compounds: DFT/TD-DFT approaches6Crystal Structure, Spectroscopic Analysis, and Nonlinear Optical Properties of Terphenyl‐Based Compound for Optoelectronic Applications2Improving the efficiency of organic solar cells using non-fullerene acceptor for molecular engineering of IDT-based chromophores6Computational Studies on Keto-Enol Tautomerism of Mesoxaldehyde, 1,2-Bis-Phenyl Hydrazone (MBPH) in the Gas Phase Using HF and DFT Methods, to Investigate the Possibility of Using This Structure for the Synthesis of Different Heterocyclic Compounds, Confirmed by Spectral Tools0Influence of benzothiophene based acceptors modulation on photovoltaic properties of Trimethyl-2-selena-5-aza-pentalene-4,6-dione based chromophores through quantum chemical investigations0Atomistic simulations for electronic structure, mechanical stability and optical responses of sodium-based NaAH3 (A= Sc, Ti and V) metal hydride perovskites for hydrogen storage applications49Unveiling charge transfer kinetics and static-dynamic nonlinear optical switching in 2-phenylthiophene push-pull chromophores: DFT-based theoretical modelling for enhanced harmonic generation and electro-optic applications4Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine1Computational Analysis of Vibrationally Resolved Absorption Spectra and Third‐Order Nonlinear Optical Properties in Alkali Metal‐Substituted Adamantane0A DFT based insights for molecular designing of pyridine dipyrrolide core with benzodithiophene-based acceptors for organic solar cells5Modulation of Third-Order Nonlinear Optical Response in Copper-Induced Gold Nanoclusters29Synthesis, Crystal Structure, and Computational Techniques (DFT, HSA, ELF) Studies of a New 2-Ethylanilinium Phosphite [CH3CH2C6H4NH3]PO33Enhanced photovoltaic properties via end-capped acceptor moieties with quinoidal selenophene π-spacer: probed by DFT/TD-DFT1Structural, spectroscopic, and third-order nonlinear optical studies of thermally stable terphenyl esters for photonic applications0Peripheral donor engineering of indolo[3,2-b]indole-based hole transporting materials for highly efficient perovskite solar cells0

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  3. 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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  13. Tuning the photovoltaic parameters of spiro[fluorenexanthene]-diol (SFX-OH)-based crosslinked donor materials for efficient organic solar cells

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  14. Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells

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  15. A DFT study of nonlinear optical response of supersalt (Al(BH4)3) doped boron nitride

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  16. Deciphering 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 Materials

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  17. Structural modification on Dimethoxythienothiophene based non-fullerene acceptor molecule for construction of high-performance organic chromophores by employing DFT approach

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  42. Design and DFT calculations of optoelectronic material based on thiazolobenzimidazole-coupled isatin derivatives

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    Rabab Sharaf Jassas, Omran A. Omran, Aly Abdou, Moumen Samir Kamel, Ziad Moussa, Ahmad Abd‐El‐Aziz, Ning Ma, Hatem M. Altass, Abdelrahman S. Khder, Essam M. Hussein, A. Timoumi, Sameer S.A. Natto, Saleh A. Ahmed

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  43. Computational insights into the static, solvent and frequency-dependent nonlinear optical properties of head-to-tail novel non-fullerene compounds for modern electro-optic applications

    Computational and Theoretical Chemistry · 2024-07-23

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  44. Synthesis of oxazole based chromophores via Pd (0) catalyzed reactions: experimental and computational studies

    Structural Chemistry · 2024-08-21

    Muhammad Atta Ur Rehman, Muhammad Adeel, Ume Aiman, Maria Zafar, Khurram Shahzad Munawar, Muhammad Haroon, Rajeh Alotaibi

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  45. Facile synthesis, SC-XRD, spectroscopic characterization & key electronic properties of nicotinaldehyde based scaffolds

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    Ume Aiman, Muhammad Adeel, Amjad Hussain, Abdul Rauf, Shahid Hussain, Alexander Villinger, Adnan Amin, Khurram Shahzad Munawar, Saad M. Alshehri, Muhammad Adnan Asghar

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  46. Enhancing the photovoltaic properties of phenothiazine-based chromophores via structural integration of selenophene analogues

    Computational and Theoretical Chemistry · 2024-09-13

    Iqra Shafiq, Saadia Haq, Mashal Khan, Norah Saad Alhokbany, Rabia Baby, Sarfraz Ahmed

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  47. Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study

    Computational and Theoretical Chemistry · 2024-09-20

    Iqra Shafiq, Romaisa Zahid, Misbah Azhar, Muhammad Haroon, Tansir Ahamad, Saifullah Bullo, Rajeh Alotaibi

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  48. Modelling of (N-vinylcarbazole)/fullerene nanoheterojunction for organic solar cells and photovoltaics applications – A DFT approach

    Next research. · 2024-10-12

    Van Wellington Elloh, Abu Yaya, Eric K.K. Abavare

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  49. Metal‐Free Benzothioxanthene Imide Based Dyes for Organic Light‐Emitting Electrochemical Cells

    Advanced Optical Materials · 2024-10-24

    Kwang Keat Leong, Hee Jung Kim, Korentin Morice, Pierre Josse, Darío Puchán Sánchez, Jinbo Kim, Yanghyun Auh, Dong‐Hwan Kim, Philippe Blanchard, Cyrille Monnereau, Clément Cabanetos, Eunkyoung Kim

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  50. Theoretical study of star shaped benzotriindole based variant non-fullerene acceptors for efficient organic solar cells

    Optical and Quantum Electronics · 2024-10-26

    Iqra Shafiq, Rameez Ahmed, Iram Irshad, Muhammad Haroon, Norah Saad Alhokbany, Khurram Shahzad Munawar, Muhammad Adnan Asghar

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