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RESEARCH PAPER · Journal of Fluorescence · 2021

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

Nupur Pandey, Mohan Singh Mehata, Sanjay Pant, Neeraj Tewari

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Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT StudyOriginalSolvatochromism and estimation of ground and excited state dipole moments of 6-aminoquinoline53DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties67Quantum Chemical Modeling, Synthesis, Spectroscopic (FT-IR, Excited States, UV/VIS) Studies, FMO, QTAIM, ELF, LOL, NBO, NLO and QSAR Analyses of Nelarabine7Synthesis, solvatochromism and DFT study of pyridine substituted benzanthrone with ICT characteristics126-Amino-2-(4-fluorophenyl)-4-(trifluoromethyl)quinoline: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study23Vis–NIR Electrochromism and NIR–Green Electroluminochromism in Dual Functional Benzothiadiazole‐Arylamine Mixed‐Valence Compounds39Spectral characteristics of 3,5-diaminobenzoic acid in pure and mixed solvents: Experimental and theoretical study9Solvent Effects on the UV-Visible Absorption and Emission of Tris[4-Diethylamino)Phenyl]amine5Effect of Zn2+ on emodin molecules studied by time-resolved fluorescence spectroscopy and quantum chemical calculations16Anti-hypertensive properties of 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-n-(4-nitrophenyl)-3-phenylpropenamide: Experimental and theoretical studies19The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations13Photocurrent Generation and Polarity Switching in Electrochemical Cells through Light‐induced Excited State Proton Transfer of Photoacids and Photobases**24Photocurrent Generation and Polarity Switching in Electrochemical Cells through Light‐induced Excited State Proton Transfer of Photoacids and Photobases**0Synthesis, DFT, solvent effect and biological attributes of NLO active 4-bromo-2-((2-(2,4-Dinitrophenyl) hydrazono)methyl) phenol -Potent drug anti-brain cancer27Theoretical investigation of novel electron donors for bulk heterojunction solar cells with potential photovoltaic characteristics15Vibrational and DFT analysis of Kojic acid-Pyridoxine biomolecular complex7Designing 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 Ligand0Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach8Selenium-substituted conjugated small molecule: Synthesis, spectroscopic, computational studies, antioxidant activity, and molecular docking13Synthesis, Structural Elucidation, In Silico and In Vitro Studies of New Class of Methylenedioxyphenyl-Based Amide Derivatives as Potential Myeloperoxidase Inhibitors for Cardiovascular Protection7Spectroscopic and computational studies of the biomolecular complex of chemotherapy drug, lomustine and a nucleotide base adenine3Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid2Enhanced nonlinear optical and optical limiting responses of 7-diethylamino-4-methyl coumarin functionalized with silver nanoparticles: A combined experimental and DFT study16Phenyl-urea chromophores: DFT insights into nonlinear optical enhancement7Exploring Nano-optical Molecular Switch Systems for Potential Electronic Devices: Understanding Electric and Electronic Properties through DFT-QTAIM Assembly16Experimental, 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 agent2Characterization, DFT, DNA, Biological Applications, and In Silico Studies of Mn(II), VO(II), Pd(II), and Cd(II) Complexes Derived From Chromone Isonicotinic Hydrazone Ligand12Synthesis, spectroscopic characterization, and DFT-based solvation studies of static and dynamic Nonlinear Optical activity and Light Harvesting Efficiency of 5-nitro-3-phenyl-7-azaindole5Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations14Effect of Para-Substitution on the Structural and Optical Properties of Unsymmetrical N,N′-Diaryl-N,N′-Dialkyl Ureas, Thioureas, and Selenoureas: A Dft-Based Comparative Analysis0Effect of solvents and polymers microenvironment on the photophysical behaviour of 2,6-dihydroxy-4-methylquinoline: Applications in photovoltaic technologies1Extrusion of carbon with SON in heterocycles for enhanced static and dynamic hyperpolarizabilities and light harvesting efficiencies22Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches11Experimental and theoretical investigation of a novel dihydropyridine derivative: Synthesis, photophysical characterization, and enhanced nonlinear optical properties in solvent media3DFT exploration of the solvent-dependent electronic and nonlinear optical properties of naphthyridine-stilbene dyads1Mechanisms of interaction between bovine serum albumin and novel schiff base compounds: A multi-spectroscopic, DFT analysis and in silico investigation4Solvent-dependent electronic, photophysical and nonlinear optical properties of azulene-based push-pull chromophores: A DFT approach3Bioactive Cr(III), Co(II), and Mn(II) Complexes with N′((3-Hydroxynaphthalen-2-yl)methylene)picolinohydrazide: Structural, Computational, and Biological Studies8Molecular Structure, Spectroscopic Characterization, and Nonlinear Optical Properties of 4-Hydroxycoumarin: A DFT Approach0Binuclear Cr(III), Mn(II), and Zr(IV)O complexes with a novel isatin-based hydrazone ligand: Elucidation, computational and biological investigations4Dopant-driven photonic nonlinear optical responses in Mg 4 O 3 electrides1Intermolecular Interactions of Acetaminophen with Halogenated Compounds: A Computational Study1Theoretical and energetic analysis of hydrogen bonding complexes between amino acids and propranolol: implications for biochemical interactions and drug design2Tunable nonlinear optical properties of urea-based chromophores: A DFT study on solvent and frequency controlled NLO switching1Synthesis, Characterization, and Multifaceted Biological Applications of Novel Binuclear Mn(II), Fe(III), and Co(II) Malonohydrazone Schiff-Base Complexes1Gas-phase degradation of the aroma compound ethyl butyrate and its methylated derivatives: UV-C photolysis and reactions with the hydroxyl radical0Computational insight on Hydrocarbon selectivity on Synthesized Zeolite variants in Pressure Swing Adsorption0Solvent-induced optical behavior of aminoflavone derivatives for optoelectronic applications: insights from spectroscopy and quantum chemical calculations0Exploring the catalytic potential of transition metal decorated Al12N12 nanocages as a single atom catalyst for efficient hydrogen adsorption and dissociation reaction0

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

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    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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  3. Quantum Chemical Modeling, Synthesis, Spectroscopic (FT-IR, Excited States, UV/VIS) Studies, FMO, QTAIM, ELF, LOL, NBO, NLO and QSAR Analyses of Nelarabine

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  4. Synthesis, solvatochromism and DFT study of pyridine substituted benzanthrone with ICT characteristics

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    Anup Thomas, Elena M. Kirilova, B. V. Nagesh, Shambonahalli Rajanna Manohara, B. Siddlingeshwar, Sergey Belyakov

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  5. 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

    Maria G. Babashkina, Damir Amirovich Safin

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  6. Vis–NIR Electrochromism and NIR–Green Electroluminochromism in Dual Functional Benzothiadiazole‐Arylamine Mixed‐Valence Compounds

    Advanced Optical Materials · 2022-11-02

    Giuseppina Anna Corrente, Dora A. González, Ece Aktas, Agostina Lina Capodilupo, Gloria Mazzone, Francesco Ruighi, Gianluca Accorsi, Daniela Imbardelli, Cristina Rodríguez‐Seco, Eugenia Martínez‐Ferrero, Emilio Jose Palomares, Amerigo Beneduci

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  7. Spectral characteristics of 3,5-diaminobenzoic acid in pure and mixed solvents: Experimental and theoretical study

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  8. Solvent Effects on the UV-Visible Absorption and Emission of Tris[4-Diethylamino)Phenyl]amine

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  9. Effect of Zn2+ on emodin molecules studied by time-resolved fluorescence spectroscopy and quantum chemical calculations

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  10. Anti-hypertensive properties of 2-[N-(4-methylbenzenesulfonyl)-1-phenylformamido]-n-(4-nitrophenyl)-3-phenylpropenamide: Experimental and theoretical studies

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    David Izuchukwu Ugwu, Fredrick C. Asogwa, Sunday G. Olisaeloka, James Anayochukwu Ezugwu, Sunday C. Ogbuke, Innocent Benjamin, Hitler Louis, Terkumbur Emmanuel Gber, Mirabel C. Ugwu, Florence Uchenna Eze, Amanda-Lee Ezra Manicum

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  11. The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations

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    Balachandar Waddar, Saidi Reddy Parne, Suman Gandi, Gurusiddappa R. Prashanth, Mohammed Yaseen, Mahadevappa Yallappa Kariduraganavar

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  12. Photocurrent Generation and Polarity Switching in Electrochemical Cells through Light‐induced Excited State Proton Transfer of Photoacids and Photobases**

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  13. Photocurrent Generation and Polarity Switching in Electrochemical Cells through Light‐induced Excited State Proton Transfer of Photoacids and Photobases**

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  14. Synthesis, DFT, solvent effect and biological attributes of NLO active 4-bromo-2-((2-(2,4-Dinitrophenyl) hydrazono)methyl) phenol -Potent drug anti-brain cancer

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  16. Vibrational and DFT analysis of Kojic acid-Pyridoxine biomolecular complex

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  17. Designing 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 Ligand

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  18. Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach

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  20. Synthesis, Structural Elucidation, In Silico and In Vitro Studies of New Class of Methylenedioxyphenyl-Based Amide Derivatives as Potential Myeloperoxidase Inhibitors for Cardiovascular Protection

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  34. Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches

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