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RESEARCH PAPER · Computational and Theoretical Chemistry · 2019

A DFT study on second-order NLO properties of bis-cyclometalated Iridium(III) complexes with chelating dicarbene auxiliary ligands

Yang Shen, Xiang Li, Jin-Ting Ye, Yong‐Qing Qiu

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A DFT study on second-order NLO properties of bis-cyclometalated Iridium(III) complexes with chelating dicarbene auxiliary ligandsOriginalTheoretical study of geometric, optical, nonlinear optical, UV–Vis spectra and phosphorescence properties of iridium(III) complexes based on 5-nitro-2-(2′,4′-difluorophenyl)pyridyl38A trip in the nonlinear optical properties of iridium complexes76Experimental and DFT computational studies of novel 3-(p-cyanophenyl)-5-(o,m,p-nitrophenyl)-5-phenylformazans11Nonlinear optical activity of imino-dyes with furan, thiophene or thiazole moieties as π-conjugated bridge: a computational investigation9Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO15Second-order NLO properties and two-state switching effects of transition metal redox complexes of iron and cobalt: A DFT study19Tuning the luminescence of transition metal complexes with acyclic diaminocarbene ligands66Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study10Vibrational (FT-IR and FT-Raman) Spectroscopic Investigations, NLO, NBO and MEP Analysis of 1,4-Dibromo-2,5-Dimethoxybenzene by DFT4Modeling, spectroscopic structural properties of platinum-II complexes of 2-((phenylimino)methyl)phenolate-based ligands and research of nonlinear optical, organic light emitting diode and solar cell performances3Investigation of the Relationship between Quantum Yield, Charge-Transfer State, and Structure of the Ligands in Red-Emitting Heteroleptic Iridium(III) Complexes3DFT Study on the Second-Order NLO Responses of 2-Phenyl Benzoquinoline Ir(III) Complexes by Substituents and Redox Effects1DFT study on efficient multistate second-order nonlinear optical switches based on ruthenium(II) complexes with dithienylethene–acetylide ligands0

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  1. Theoretical study of geometric, optical, nonlinear optical, UV–Vis spectra and phosphorescence properties of iridium(III) complexes based on 5-nitro-2-(2′,4′-difluorophenyl)pyridyl

    Theoretical Chemistry Accounts · 2020-02-13

    Mohamed Boukabene, Houari Brahim, Djebar Hadji, Abdelkrim Guendouzi

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  2. A trip in the nonlinear optical properties of iridium complexes

    Coordination Chemistry Reviews · 2020-03-31

    Alessia Colombo, Claudia Dragonetti, Véronique Guerchais, Claus Hierlinger, Eli Zysman‐Colman, Dominique Roberto

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  3. Experimental and DFT computational studies of novel 3-(p-cyanophenyl)-5-(o,m,p-nitrophenyl)-5-phenylformazans

    Journal of Molecular Structure · 2020-04-03

    Mehmet Toy, Hasan Tanak, Hülya Şenöz

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  4. Nonlinear optical activity of imino-dyes with furan, thiophene or thiazole moieties as π-conjugated bridge: a computational investigation

    Molecular Physics · 2020-05-13

    Lamia Kara Zaitri, Sidi Mohamed Mekelleche

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  5. Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO

    Journal of Molecular Modeling · 2021-05-22

    Madjid Dairi, Abdelkader M Elhorri, Noureddine Tchouar, Hichem Boumedel, Sihem Azizi

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

    Journal of Molecular Graphics and Modelling · 2021-06-25

    Tamseela Bibi, Tabish Jadoon, Shabbir Muhammad, Khurshid Ayub

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  7. Tuning the luminescence of transition metal complexes with acyclic diaminocarbene ligands

    Inorganic Chemistry Frontiers · 2021-12-06

    Mikhail A. Kinzhalov, Elena V. Grachova, Konstantin V. Luzyanin

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  8. 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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  9. Vibrational (FT-IR and FT-Raman) Spectroscopic Investigations, NLO, NBO and MEP Analysis of 1,4-Dibromo-2,5-Dimethoxybenzene by DFT

    Springer proceedings in physics · 2022-01-01

    Jayant Teotia, Annu, Isha Rathi, Shaleen Bhardwaj, Ravish Kumar Uppadhayay, Ankita Garg

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  10. Modeling, spectroscopic structural properties of platinum-II complexes of 2-((phenylimino)methyl)phenolate-based ligands and research of nonlinear optical, organic light emitting diode and solar cell performances

    Materials Today Communications · 2023-11-03

    Sultan Erkan, Duran Karakaş

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  11. Investigation of the Relationship between Quantum Yield, Charge-Transfer State, and Structure of the Ligands in Red-Emitting Heteroleptic Iridium(III) Complexes

    The Journal of Physical Chemistry A · 2024-07-23

    Gi Rim Han, Ohyun Kwon, Sungmin Kim, Sungmin Kim, Jong-Won Choi, Jung Bae Son, Kyung Suk Min, Jong Woo Lee, Byoungki Choi, Seong Keun Kim, Seong Keun Kim

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  12. DFT Study on the Second-Order NLO Responses of 2-Phenyl Benzoquinoline Ir(III) Complexes by Substituents and Redox Effects

    The Journal of Physical Chemistry A · 2024-09-30

    Hequn Wang, Liting Sun, Yuanyuan Zhao, Yong‐Qing Qiu

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  13. DFT study on efficient multistate second-order nonlinear optical switches based on ruthenium(II) complexes with dithienylethene–acetylide ligands

    Computational and Theoretical Chemistry · 2026-07-30

    Yuan Zhang, Jin-Ting Ye, Zi-Tong Liu, Zhuo Wang, Yuyang Li, Ming-Xin Ma, Han Yu, Duo Fu, E. Yong-Sheng

    Read original paper ↗ ·
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