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RESEARCH PAPER · Molecules · 2021

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

Bakhat Ali, Muhammad Khalid, Sumreen Asim, Muhammad Usman Khan, Zahid Iqbal, Ajaz Hussain, Riaz Hussain, Sarfraz Ahmed, Akbar Ali, Amjad Hussain, Muhammad Imran, Mohammed Ali Assiri, Muhammad Fayyaz ur Rehman, Chenxi Wang, Changrui Lu

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Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole CompoundsOriginalTheoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives74Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties82First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes3Paired electrolysis enabled annulation for the quinolyl-modification of bioactive molecules26Amphipolar, Amphiphilic 2,4-diarylpyrano[2,3-b]indoles as Turn-ON Luminophores in Acidic and Basic Media2Low power Z-scan study and photoacoustic behavior of synthesized conjugated organic compounds based on carbazole derivatives17Synthesis, photophysical properties and two-photon absorption of benzothiazole/benzoxazole π-expanded carbazole dyes16On the remarkable nonlinear optical properties of natural tomato lycopene34Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties25Deciphering 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 Materials49Lipophilicity and ADMET Analysis of Quinoline-1,4-quinone Hybrids13Dft Calculation for the Nonlinear Optical Response of Functionalized Quinolines0DFT Calculation for the Nonlinear Optical Response of Functionalized Quinolines0Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study26Modification of 6,7-Dichloro-5,8-Quinolinedione at C2 Position: Synthesis, Quantum Chemical Properties, and Activity against DT-Diaphorase Enzyme2“Extraction and studies of optoelectrical parameters in LaFeO3-polyvinyl alcohol composite films for optoelectronic application”7Nano‐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 docking38Copper-catalyzed C(sp)–H aryl amination enables modular synthesis of quinolines and 2-quinolinones21Synthesis, photophysical properties and nonlinear response of a bisquinoline A-D-A with aggregation-induced emission for potential application in optoelectronic devices3Theorectical Study of Tautomerism, Physicochemical and ADMET Properties of 2-Pyridone Derivatives3Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative45A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications5Innovative triazine-core octupolar chromophores: unlocking new Frontiers in nonlinear optics71-(2-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-oxoethyl) Quinolin-1-ium Bromide1Derivatives of Betulin and Betulinic Acid Containing a Phosphonate Group—In Silico Studies and Preliminary In Vitro Assessment of Antiviral Activity6Crystal Growth and Characterization of Urea Nitrate2Homogeneous oxidation of EE2 by ozone: Influencing factors, degradation pathway, and toxicity assessment14Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach8DFT calculation and molecular docking studies of designing quinoline-derived anti-Alzheimer agents with NLO response13Designing of quinoline-based esterase inhibitor: Synthesis, crystal structure, DFT calculations, and molecular docking9Shaking Up the Friedländer Reaction: Rapid, Scalable Mechanochemical Synthesis of Polyaryl‐Substituted Quinolines15Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods3A comparative experimental and computational approach to the synthesis, spectroscopy, chemical reactivity and in silico investigations for C-Vinyl pyrrole-hydrazone derivatives1Determination of total reactive sulfide species in biological matrix after administration of hydrogen sulfide donors or cellular oxidative stress1Key Electronic, Optical Nonlinearity and Structural Insights Into Brominated Spiropyrrolidines: A Combined SC‐XRD and DFT Study0Chalcogen and Para ‐Substituent Effects on the Electronic, Optical, and Biological Properties of Diaryl Urea Derivatives: A DFT, TD‐DFT, and Molecular Docking Study0Synthesis, crystal structure, and DFT study of a novel quinoline-based schiff base with nonlinear optical and biological potential1Phytochemical profiling of Vitex negundo seeds via UHPLC-QTOF-MS/MS analyses with antimicrobial evaluation and in silico targeting of DNA Gyrase B and Secreted Aspartic Proteinase 2 (SAP2)1Facile Synthesis, Spectroscopic, and Optical Nonlinear Properties of Hydrazinylthiazole‐Based Functional Materials: A Combined Experimental and DFT Approach0D‐Carbazole‐A Compounds: Modulation of Second‐Order Nonlinear Optical Properties by Substituent Types and Positional Isomerism0

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

    Journal of Saudi Chemical Society · 2021-09-01

    Muhammad Usman Khan, Muhammad Khalid, Iqra Shafiq, Rasheed Ahmad Khera, Zahid Shafiq, Rifat Jawaria, Muhammad Shafiq, Mohammed Mujahid Alam, Ataualpa Albert Carmo Braga, Muhammad Imran, Fariha Kanwal, Zhengjie Xu, Changrui Lu

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  2. 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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  3. First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes

    Materials Science for Energy Technologies · 2022-01-01

    Said Zouitina, Siham El Azze, Meryem Bensemlali, Mustapha Faqir, El Baz Morad, Mohammed El Idrissi, Abdessamad Tounsi

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  4. Paired electrolysis enabled annulation for the quinolyl-modification of bioactive molecules

    Chemical Science · 2022-01-01

    Shiqi You, Mengyao Ruan, Cuifen Lu, Li Liu, Yue Weng, Guichun Yang, Shengchun Wang, Hesham Alhumade, Aiwen Lei, Meng Gao

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  5. Amphipolar, Amphiphilic 2,4-diarylpyrano[2,3-b]indoles as Turn-ON Luminophores in Acidic and Basic Media

    Molecules · 2022-04-06

    Tobias Wilcke, Alexandru Postole, Marcel Krüsmann, Matthias Karg, Thomas J. J. Mueller

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  6. Low power Z-scan study and photoacoustic behavior of synthesized conjugated organic compounds based on carbazole derivatives

    Optical Materials · 2022-04-25

    Behrooz Maleki, E. Koushki, Heshmatollah Alinezhad, Mahmood Tajbakhsh, Amir Hossein Ehsanian, Zakieh Arab, Sahar Peiman, Faegheh Ghasempour Nesheli

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  7. Synthesis, photophysical properties and two-photon absorption of benzothiazole/benzoxazole π-expanded carbazole dyes

    Dyes and Pigments · 2022-05-28

    Lei Sun, Xiaoyu Wang, Paul Fleurat‐Lessard, Claude P. Gros, Frédéric Bolze, Haijun Xu

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  8. On the remarkable nonlinear optical properties of natural tomato lycopene

    Scientific Reports · 2022-05-31

    Nagla Numan, S. Jeyaram, K. Kaviyarasu, Pieter Neethling, Juliet Sackey, C. Kotsedi, Mahmood Akbari, Razieh Morad, Patience T. Mthunzi-Kufa, B. Sahraoui, M. Mâaza

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  9. 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

    Muhammad Khalid, Muhammad Usman Khan, Nimra Azhar, Muhammad Nadeem Arshad, Abdullah Mohamed Asiri, Ataualpa Albert Carmo Braga, Muhammad Nadeem Akhtar

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  10. 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

    ACS Omega · 2022-07-07

    Saadia Sarwar, Junaid Yaqoob, Muhammad Usman Khan, Riaz Hussain, Sobia Zulfiqar, Abida Anwar, Mohammed Ali Assiri, Muhammad Imran, Mohamed M. Ibrahim, Gaber A. M. Mersal, Ashraf Y. Elnaggar

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  11. Lipophilicity and ADMET Analysis of Quinoline-1,4-quinone Hybrids

    Pharmaceutics · 2022-12-22

    Monika Kadela-Tomanek, Maria M. Jastrzebska, Elwira Chrobak, Ewa Bębenek

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  12. Dft Calculation for the Nonlinear Optical Response of Functionalized Quinolines

    SSRN Electronic Journal · 2023-01-01

    Asif Jamal, Zeba Alam, Md. Serajul Haque Faizi, Necmi Dege

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  13. DFT Calculation for the Nonlinear Optical Response of Functionalized Quinolines

    SSRN Electronic Journal · 2023-01-01

    Asif Jamal, Zeba Alam, Md. Serajul Haque Faizi, Necmi Dege

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  14. Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

    Advances in Materials Science and Engineering · 2023-01-16

    Charly Tedjeuguim Tsapi, Stanley Numbonui Tasheh, Julius Numbonui Ghogomu

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  15. Modification of 6,7-Dichloro-5,8-Quinolinedione at C2 Position: Synthesis, Quantum Chemical Properties, and Activity against DT-Diaphorase Enzyme

    Applied Sciences · 2023-01-24

    Monika Kadela-Tomanek, Ewa Bębenek, Elwira Chrobak

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  16. “Extraction and studies of optoelectrical parameters in LaFeO3-polyvinyl alcohol composite films for optoelectronic application”

    Physica B Condensed Matter · 2023-08-08

    Faheem Ullah, Feroz Ahmad Mir, Fayaz A. Najar

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  17. Nano‐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 docking

    Applied Organometallic Chemistry · 2023-08-21

    Abdalla M. Khedr, Mohamed Gaber, Mohsen Elsharkawy, Eman A. Bakr, Faten M. Atlam

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  18. Copper-catalyzed C(sp)–H aryl amination enables modular synthesis of quinolines and 2-quinolinones

    Science China Chemistry · 2023-10-23

    Yang Gao, Haixia Li, Simin Yang, Yanping Huo, Qian Chen, Xianwei Li, Zhe Wang, Xiao‐Qiang Hu

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  19. Synthesis, photophysical properties and nonlinear response of a bisquinoline A-D-A with aggregation-induced emission for potential application in optoelectronic devices

    Chemical Physics Impact · 2023-11-25

    O. Esquivel-González, Rosa A. Vázquez‐García, Maria Aurora Velóz Rodríguez, Josué Esaú Muñoz-Pérez, Esteban Rueda-Soriano, Óscar Javier Hernández-Ortíz

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  20. Theorectical Study of Tautomerism, Physicochemical and ADMET Properties of 2-Pyridone Derivatives

    Theoretical Foundations of Chemical Engineering · 2023-12-01

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  21. Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative

    Journal of Molecular Structure · 2023-12-06

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  22. A DFT and TD-DFT Study of Two Hydralazine Derivatives for Organic Solar Cells and Nonlinear Optical Applications

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  23. Innovative triazine-core octupolar chromophores: unlocking new Frontiers in nonlinear optics

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  24. 1-(2-(3,5-Di-tert-butyl-4-hydroxyphenyl)-2-oxoethyl) Quinolin-1-ium Bromide

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  25. Derivatives of Betulin and Betulinic Acid Containing a Phosphonate Group—In Silico Studies and Preliminary In Vitro Assessment of Antiviral Activity

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  26. Crystal Growth and Characterization of Urea Nitrate

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  27. Homogeneous oxidation of EE2 by ozone: Influencing factors, degradation pathway, and toxicity assessment

    Journal of environmental chemical engineering · 2024-03-01

    Xiaowan Dong, Shixin Yu, Wen Yang, Lihua Cheng, Yizhen Tang, Dong Chen

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  28. Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach

    Arabian Journal of Chemistry · 2024-03-27

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  29. DFT calculation and molecular docking studies of designing quinoline-derived anti-Alzheimer agents with NLO response

    Journal of the Indian Chemical Society · 2024-05-21

    Asif Jamal, Hela Ferjani, Md. Serajul Haque Faizi, Abdullah Yahya Abdullah Alzahrani

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  30. Designing of quinoline-based esterase inhibitor: Synthesis, crystal structure, DFT calculations, and molecular docking

    Journal of Molecular Structure · 2024-08-05

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  31. Shaking Up the Friedländer Reaction: Rapid, Scalable Mechanochemical Synthesis of Polyaryl‐Substituted Quinolines

    Advanced Synthesis & Catalysis · 2024-08-15

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  32. Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods

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  33. A comparative experimental and computational approach to the synthesis, spectroscopy, chemical reactivity and in silico investigations for C-Vinyl pyrrole-hydrazone derivatives

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  34. Determination of total reactive sulfide species in biological matrix after administration of hydrogen sulfide donors or cellular oxidative stress

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  37. Synthesis, crystal structure, and DFT study of a novel quinoline-based schiff base with nonlinear optical and biological potential

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  38. Phytochemical profiling of Vitex negundo seeds via UHPLC-QTOF-MS/MS analyses with antimicrobial evaluation and in silico targeting of DNA Gyrase B and Secreted Aspartic Proteinase 2 (SAP2)

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  39. Facile Synthesis, Spectroscopic, and Optical Nonlinear Properties of Hydrazinylthiazole‐Based Functional Materials: A Combined Experimental and DFT Approach

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  40. D‐Carbazole‐A Compounds: Modulation of Second‐Order Nonlinear Optical Properties by Substituent Types and Positional Isomerism

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