The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone

The impact of ion-π interactions on the photophysical properties of quinizarin have been investigated using the density functional theory and time-dependent density functional theory at the M06-2X/6-311++G(d,p) level in the gas phase and solution.

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Theoretical perspective on the electronic structure and photophysical properties for a series of mixed-carbene tris-cyclometalated iridium(iii) complexes

RSC Advances ◽

10.1039/d0ra03444d ◽

2020 ◽

Vol 10 (31) ◽

pp. 18519-18525

Author(s):

Jiawei Li ◽

Deming Han ◽

Jing Gao ◽

Tong Chen ◽

Bao Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Photophysical Properties ◽

Theoretical Perspective ◽

Time Dependent ◽

Functional Theory ◽

The Density Functional Theory ◽

Dependent Density

The electronic structure and photophysical properties of four tris-cyclometalated iridium(iii) complexes have been theoretically investigated by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

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A theoretical study on the photophysical properties of three iridium(III) complexes bearing tridentate chromophoric chelate by using the density functional theory and time-dependent density functional theory

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1852730 ◽

2021 ◽

Vol 714 (1) ◽

pp. 59-66

Author(s):

Deming Han ◽

Shumin Ge ◽

Wei Ji

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Photophysical Properties ◽

Time Dependent ◽

Functional Theory ◽

The Density Functional Theory ◽

Dependent Density

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Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01201k ◽

2021 ◽

Author(s):

Huimin Guo ◽

Xiaolin Ma ◽

Zhiwen Lei ◽

Yang Qiu ◽

Bernhard Dick ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Theoretical Investigation ◽

Density Functional ◽

Photophysical Properties ◽

Time Dependent ◽

Functional Theory ◽

Td Dft ◽

Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces

The Journal of Chemical Physics ◽

10.1063/1.2967190 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064705 ◽

Cited By ~ 22

Author(s):

Frans A. Asmuruf ◽

Nicholas A. Besley

Keyword(s):

Density Functional Theory ◽

Fine Structure ◽

Gas Phase ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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Time-Dependent Density Functional Theory Investigation of Excited State Intramolecular Proton Transfer in Tris(2-hydroxyphenyl)triazasumanene

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10340 ◽

2020 ◽

Vol 124 (7) ◽

pp. 1227-1234 ◽

Cited By ~ 4

Author(s):

Sitanan Sartyoungkul ◽

Masahiro Ehara ◽

Hidehiro Sakurai

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

New Journal of Chemistry ◽

10.1039/c9nj01768b ◽

2019 ◽

Vol 43 (25) ◽

pp. 9916-9923 ◽

Cited By ~ 2

Author(s):

Jing Gao ◽

Xin Li ◽

Deming Han ◽

Jiawei Li ◽

Xiaohong Shang

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Theoretical Investigation ◽

Density Functional ◽

Photophysical Properties ◽

Emission Spectra ◽

Time Dependent ◽

Functional Theory ◽

Ancillary Ligands ◽

Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

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Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

Photochemical & Photobiological Sciences ◽

10.1039/c9pp00218a ◽

2019 ◽

Vol 18 (11) ◽

pp. 2766-2772 ◽

Cited By ~ 1

Author(s):

Deming Han ◽

Lihui Zhao ◽

Xuerong Han

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Photophysical Properties ◽

Time Dependent ◽

Functional Theory ◽

Theoretical Insight ◽

Insight Into ◽

Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

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Understanding the Difference in Photophysical Properties of Cyclometalated Iridium(III) and Rhodium(III) Complexes by Detailed Time-Dependent Density Functional Theory and Frontier Molecular Orbital Supports

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b01573 ◽

2017 ◽

Vol 121 (21) ◽

pp. 11632-11642 ◽

Cited By ~ 8

Author(s):

Siddhartha Pal ◽

Sucheta Joy ◽

Hena Paul ◽

Snehasis Banerjee ◽

Abhishek Maji ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Photophysical Properties ◽

Time Dependent ◽

Frontier Molecular Orbital ◽

Functional Theory ◽

The Difference ◽

Dependent Density

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Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05651e ◽

2015 ◽

Vol 17 (18) ◽

pp. 11990-11999 ◽

Cited By ~ 176

Author(s):

Jinfeng Zhao ◽

Junsheng Chen ◽

Jianyong Liu ◽

Mark R. Hoffmann

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Functional Theory ◽

Double Proton Transfer ◽

Transfer Mechanisms ◽

Dependent Density

The excited state intramolecular proton transfer (ESIPT) mechanism of HBO, BBHQ and DHBO have been investigated using time-dependent density functional theory (TDDFT).

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