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RESEARCH PAPER · Inorganic Chemistry · 2012

Quantum Mechanical Design of Efficient Second-Order Nonlinear Optical Materials Based on Heteroaromatic Imido-Substituted Hexamolybdates: First Theoretical Framework of POM-Based Heterocyclic Aromatic Rings

Muhammad Ramzan Saeed Ashraf Janjua

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Quantum Mechanical Design of Efficient Second-Order Nonlinear Optical Materials Based on Heteroaromatic Imido-Substituted Hexamolybdates: First Theoretical Framework of POM-Based Heterocyclic Aromatic RingsOriginalFive polyoxometalate-based inorganic–organic hybrid compounds constructed by a multidentate N-donor ligand: syntheses, structures, electrochemistry, and photocatalysis properties65Theoretical studies on organoimido-substituted hexamolybdates dyes for dye-sensitized solar cells (DSSC)80Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines92Prediction of second-order nonlinear optical properties of Wells–Dawson polyoxometalate derivatives [X–C(CH 2 O) 3 P 2 M′ 3 M 15 O 59 ] 6− (X = NO 2 , NH 2 , and CH 3 , M′ = V and Nb, M = W and Mo)27Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands: First theoretical framework71The NLO properties of hybrid materials based on molybdate/hexamolybdate derivatives: A theoretical perspective for electro-optic modulation9Benefits of the use of auxiliary donors in the design and preparation of NLO chromophores24Solvent-Dependent Non-Linear Optical Properties of 5,5'-Disubstituted-2,2'-bipyridine Complexes of Ruthenium(ii): A Quantum Chemical Perspective84A Heteroaromatically Functionalized Hexamolybdate7First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds72Functionalized mesoporous silica thin films as a tunable nonlinear optical material28DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion13Nonlinear optical response of a series of small molecules: quantum modification of π-spacer and acceptor55First theoretical framework of di-substituted donor moieties of triphenylamine and carbazole for NLO properties: quantum paradigms of interactive molecular computation63Organoimido-Polyoxometalate Nonlinear Optical Chromophores: A Structural, Spectroscopic, and Computational Study42First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers257Tuning the electronic structure of organic–inorganic hybrid polyoxometalates: The crucial role of the covalent linkage55The Progress in the Field Auxiliary Donors and their Application in Novel Organic Second-Order Nonlinear Optical Chromophores11Structural Properties and Nonlinear Optical Responses of Halogenated Compounds: A DFT Investigation on Molecular Modelling22Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane: A time dependent density functional theory18Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities147Structural and photophysical studies of triphenylamine-based nonlinear optical dyes: effects of π-linker moieties on the D-π-A structure23Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations83Theoretical Assessment of the Second-Order Nonlinear Optical Responses of Lindqvist-Type Organoimido Polyoxometalates49Theoretical Design of High-Performance Boron Dipyrromethenes Dyes by Introducing Heterocyclics to Tune Photoelectric Properties25First 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 derivatives222Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response87Design of new pincer fullerene ligands thorough [2+3] cycloaddition of the azomethine ylides to fullerene cage: a DFT study5Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method152Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells112Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells81Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study49Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study55Prediction of NLO response of substituted organoimido hexamolybedate: First theoretical framework based on p-anisidine adduct [Mo6O18(p-MeOC6H4N)]2-17How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction129Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials81DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-Shaped imidazole-based push-pull chromophores1A Computational Study of Silicon and Germanium-Based Molecules in Terms of Solar Cells Performance04-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations11Theoretical Investigation of Jack-in-the-Box Electro-Optical Compounds: In-Silico Design of Mixed-Argon Benzonitriles Towards the Template of Clusters1Effect of tunable π bridge on two-photon absorption property and intramolecular charge transfer process of polycyclic aromatic hydrocarbons12DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores20NLO potential exploration for D–π–A heterocyclic organic compounds by incorporation of various π-linkers and acceptor units129High-Throughput Designing and Investigation of D–A−π–A-Type Donor Materials for Potential Application in Greenhouse-Integrated Solar Cells47Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment67Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation90Novel W-Shaped Oxygen Heterocycle-Fused Fluorene-Based Non-Fullerene Acceptors: First Theoretical Framework for Designing Environment-Friendly Organic Solar Cells91Theoretical Understanding and Role of Guest π-Bridges in Triphenylamine-Based Donor Materials for High-Performance Solar Cells67Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties85Deciphering the role of invited guest bridges in non-fullerene acceptor materials for high performance organic solar cells74Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells72An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight42Hydrogen as an energy currency: Encapsulation of inorganic Ga12N12 with alkali metals for efficient H2 adsorption as hydrogen storage materials61Quantum Chemical Approach of Donor−π–Acceptor Based Arylborane–Arylamine Macrocycles with Outstanding Photovoltaic Properties Toward High-Performance Organic Solar Cells117Theoretical 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 compounds30Influence of acceptor tethering on the performance of nonlinear optical properties for pyrene-based materials with A-π-D-π-D architecture55Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates4First example of N-shaped dipyrrolo[2,3-b:2′,3′-e]pyrazine-2,6(1H,5H)-dione based small acceptor materials: Role of cyano (−C≡N) free guest acceptors for developing environmental friendly organic solar cells8Nonfullerene Near-Infrared Sensitive Acceptors “Octacyclic Naphtho[1,2-b:5,6-b] Dithiophene Core” for Organic Solar Cell Applications: In Silico Molecular Engineering11Quantum chemical design and prediction that complements understanding: How do the transition metals enhance the CO2 sensing ability of inorganic Mg12O12 nanoclusters?47Exploration of Nonlinear Optical Properties for the First Theoretical Framework of Non-Fullerene DTS(FBTTh 2 ) 2 -Based Derivatives37Computational study of 2N-atom functionalized corannulene by alkali metals doping: Towards the development of highly efficient nonlinear optical materials20All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations78On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study12Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study61Surface functionalization of Si6Li6 cluster with superalkalis to achieve high nonlinear optical response: A DFT study13Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical perspective via DFT89Designing Superalkali Metals-Doped Sumanene-Based Highly Efficient Nonlinear Optical Materials for Cutting-Edge Optoelectronic Applications6Postsynthetic Modification of NU-1000 for Designing a Polyoxometalate-Containing Nanocomposite with Enhanced Third-Order Nonlinear Optical Performance86Environmentally affable and highly efficient donor material based on cyclopentadithiophene (CPDT) framework for remarkable organic solar cells22Design of deep-ultraviolet nonlinear optical materials based on fundamental building blocks with excellent microscopic properties1Multicomponent synthesis of pyrido[2,3- b ]pyrazine derivatives: electrochemical DNA sensing, nonlinear optical properties and biological activity12Nonlinear optical response of anthracene as a D-π-A conjugated system: Quantum computation study1Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification12A theoretical approach towards designing of banana shaped non-fullerene chromophores using efficient acceptors moieties: exploration of their NLO response properties29Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds1In Silico modeling and exploration of new acceptor molecules with enhanced power conversion efficiency for high-performance organic solar cell applications8First theoretical engineering of robust C-C single bond-based acceptor materials for efficient organic photovoltaics1Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics13Synthesis, spectroscopic characterization, molecular studies, and biological evaluation of (E)-N'-((7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methylene)morpholine-4-carbothiohydrazide and some of its transition metal complexes12Photophysical and nonlinear optical properties of para-substituted nitrobenzofurazan: A comprehensive DFT investigation41Efficient synthesis of nicotinaldehyde-based crystalline organic derivatives: Comparative analysis between experimental and DFT study3Impact of symmetry breaking on the performance of non-fullerene acceptors (NFAs) for photo and thermally stable organic solar cells (OSCs): A DFT-based interrogation and investigation36Experimental and Quantum Chemical Studies of Hydrazone‐based Organic Chromophores: Synthesis, Spectroscopic and Nonlinear Optical Properties6Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT60Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells6Introducing the various electron withdrawing functions in trigging the optical nonlinearity of benzodithiophene based chromophores: A quantum chemical approach9Influence of benzothiophene acceptor moieties on the non-linear optical properties of pyreno-based chromophores: first-principles DFT framework12Cyclohexanone hydrogenation to cyclohexanol on phosphomolybdate supported Pt single-atom catalyst: A density functional theory study16Theoretical Study on Second-Order Nonlinear Optical Responses of Pyrazine-carbazole Derivatives in Gas, Solution, and Crystal States7Enhanced Mobility of Electrons Via the Peripheral and Spacer Moieties into Perylene Diimide-Based Compounds Lead to Promising Photovoltaic Properties: Perovskite Solar Cells0Electronic and Optical Properties of Functionalized Dihydroxyanthraquinone as Potential Organic Semiconductor Materials for Solar Cells Applications1Exploration of promising key electronic and nonlinear optical properties of bifluorenylidene based chromophores: a TD-DFT/DFT approach14Synthesis, spectroscopic investigation of imidazole donor-π-acceptor chromophore: Opto-electronics and photonics properties in organized medium25Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches11Can B─N Isosteres Utilize for the Designing of New Organic Hole Transport Materials? A Theoretical Prospective1Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response3Enhanced Mobility of Electrons via the Peripheral and Spacer Moieties Into Perylene Diimide‐Based Compounds Lead to Promising Photovoltaic Properties: A DFT/TD‐DFT Insight1Regulating Electronic Functionality in Lindqvist Polyoxometalates: A Molecular Approach to Tunable Metal Oxides6X-ray structural analysis and DFT-based electronic characterization of 2,4,6-triaminopyrimidinium 5-sulfoisophthalate2Toward Eco‐Friendly Solar Energy: A Comprehensive Design of Metal Free Organic Sensitizers in Dye Sensitized Solar Cell (DSSC)1Synthesis, spectral, anticancer potency, and in silico studies of Ni2+, Pd2+, and Pt2+ complexes of 2-pyridineformamide 3-morpholinylthiosemicarbazone: crystal structures of the chelating agent and its hexacoordinated Ni2+ complex1Engineering a novel zinc(II) coordination complex for nonlinear optics: Structural, spectroscopic, and SHG insights0

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  1. Five polyoxometalate-based inorganic–organic hybrid compounds constructed by a multidentate N-donor ligand: syntheses, structures, electrochemistry, and photocatalysis properties

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  2. Theoretical studies on organoimido-substituted hexamolybdates dyes for dye-sensitized solar cells (DSSC)

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  3. Solvent effects on nonlinear optical response of certain tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines

    Canadian Journal of Chemistry · 2013-09-20

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  4. Prediction of second-order nonlinear optical properties of Wells–Dawson polyoxometalate derivatives [X–C(CH 2 O) 3 P 2 M′ 3 M 15 O 59 ] 6− (X = NO 2 , NH 2 , and CH 3 , M′ = V and Nb, M = W and Mo)

    Inorganic Chemistry Frontiers · 2013-12-16

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  5. Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands: First theoretical framework

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  6. The NLO properties of hybrid materials based on molybdate/hexamolybdate derivatives: A theoretical perspective for electro-optic modulation

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  7. Benefits of the use of auxiliary donors in the design and preparation of NLO chromophores

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  8. Solvent-Dependent Non-Linear Optical Properties of 5,5'-Disubstituted-2,2'-bipyridine Complexes of Ruthenium(ii): A Quantum Chemical Perspective

    Australian Journal of Chemistry · 2015-04-12

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  9. A Heteroaromatically Functionalized Hexamolybdate

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  10. First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds

    Australian Journal of Chemistry · 2015-10-04

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  11. Functionalized mesoporous silica thin films as a tunable nonlinear optical material

    Nanoscale · 2017-01-01

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  12. DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion

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  13. Nonlinear optical response of a series of small molecules: quantum modification of π-spacer and acceptor

    Journal of the Iranian Chemical Society · 2017-05-18

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  14. First theoretical framework of di-substituted donor moieties of triphenylamine and carbazole for NLO properties: quantum paradigms of interactive molecular computation

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  15. Organoimido-Polyoxometalate Nonlinear Optical Chromophores: A Structural, Spectroscopic, and Computational Study

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  16. First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers

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  17. Tuning the electronic structure of organic–inorganic hybrid polyoxometalates: The crucial role of the covalent linkage

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  18. The Progress in the Field Auxiliary Donors and their Application in Novel Organic Second-Order Nonlinear Optical Chromophores

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  19. Structural Properties and Nonlinear Optical Responses of Halogenated Compounds: A DFT Investigation on Molecular Modelling

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  20. Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane: A time dependent density functional theory

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  21. Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities

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  24. Theoretical Assessment of the Second-Order Nonlinear Optical Responses of Lindqvist-Type Organoimido Polyoxometalates

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  29. Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method

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  30. Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

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  31. Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells

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  32. Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study

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  33. Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study

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  34. Prediction of NLO response of substituted organoimido hexamolybedate: First theoretical framework based on p-anisidine adduct [Mo6O18(p-MeOC6H4N)]2-

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  35. How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

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  36. Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials

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  37. DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-Shaped imidazole-based push-pull chromophores

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  38. A Computational Study of Silicon and Germanium-Based Molecules in Terms of Solar Cells Performance

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  39. 4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations

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  40. Theoretical Investigation of Jack-in-the-Box Electro-Optical Compounds: In-Silico Design of Mixed-Argon Benzonitriles Towards the Template of Clusters

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  41. Effect of tunable π bridge on two-photon absorption property and intramolecular charge transfer process of polycyclic aromatic hydrocarbons

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  42. DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores

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

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  44. High-Throughput Designing and Investigation of D–A−π–A-Type Donor Materials for Potential Application in Greenhouse-Integrated Solar Cells

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  45. Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment

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  46. 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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  47. Novel W-Shaped Oxygen Heterocycle-Fused Fluorene-Based Non-Fullerene Acceptors: First Theoretical Framework for Designing Environment-Friendly Organic Solar Cells

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  48. Theoretical Understanding and Role of Guest π-Bridges in Triphenylamine-Based Donor Materials for High-Performance Solar Cells

    Energy & Fuels · 2021-07-13

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

    Royal Society Open Science · 2021-08-01

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