Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor–acceptor–donor type molecules

Here we utilized new diagnostic tools in time-dependent density functional theory to explain the trend of intersystem crossing in benzo(bis)-X-diazole based donor–acceptor–donor type molecules.

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Time-Dependent Density-Functional Theory Investigation of the Fluorescence Behavior as a Function of Alkyl Chain Size for the 4-(N,N-Dimethylamino)benzonitrile-like Donor−Acceptor Systems 4-(N,N-Diethylamino)benzonitrile and 4-(N,N-Diisopropylamino)benzonitrile

The Journal of Physical Chemistry B ◽

10.1021/jp0307699 ◽

2004 ◽

Vol 108 (22) ◽

pp. 7132-7141 ◽

Cited By ~ 37

Author(s):

Christine Jödicke Jamorski ◽

Mark E. Casida

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alkyl Chain ◽

Time Dependent ◽

Functional Theory ◽

Donor Acceptor ◽

Dependent Density

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Time Dependent Density Functional Theory Calculations for Electronic Circular Dichroism Spectra and Optical Rotations of Conformationally Flexible Chiral Donor−Acceptor Dyad

The Journal of Organic Chemistry ◽

10.1021/jo061855i ◽

2006 ◽

Vol 71 (26) ◽

pp. 9797-9806 ◽

Cited By ~ 34

Author(s):

Tadashi Mori ◽

Yoshihisa Inoue ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Donor Acceptor ◽

Optical Rotations ◽

Circular Dichroïsm ◽

Dependent Density

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Calculating Off-Site Excitations in Symmetric Donor–Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals

Journal of Chemical Theory and Computation ◽

10.1021/ct300318g ◽

2012 ◽

Vol 8 (8) ◽

pp. 2661-2668 ◽

Cited By ~ 27

Author(s):

Heidi Phillips ◽

Eitan Geva ◽

Barry D. Dunietz

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functionals ◽

Functional Theory ◽

Donor Acceptor ◽

Dependent Density

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Time-Dependent Density Functional Theory (TDDFT) Study of the Excited Charge-Transfer State Formation of a Series of Aromatic Donor−Acceptor Systems

Journal of the American Chemical Society ◽

10.1021/ja020361+ ◽

2003 ◽

Vol 125 (1) ◽

pp. 252-264 ◽

Cited By ~ 109

Author(s):

Christine Jamorski Jödicke ◽

Hans Peter Lüthi

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Aromatic Donor ◽

Donor Acceptor ◽

Excited Charge Transfer State ◽

Transfer State ◽

Dependent Density

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Assessment of time-dependent density-functional theory for the calculation of critical features in the absorption spectra of a series of aromatic donor–acceptor systems

The Journal of Chemical Physics ◽

10.1063/1.1465404 ◽

2002 ◽

Vol 116 (20) ◽

pp. 8761-8771 ◽

Cited By ~ 69

Author(s):

Christine Jamorski ◽

James B. Foresman ◽

Carlo Thilgen ◽

Hans-Peter Lüthi

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Aromatic Donor ◽

Donor Acceptor ◽

Dependent Density

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Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes

ChemPhysChem ◽

10.1002/cphc.201600041 ◽

2016 ◽

Vol 17 (12) ◽

pp. 1846-1851 ◽

Cited By ~ 30

Author(s):

Adèle D. Laurent ◽

Miroslav Medveď ◽

Denis Jacquemin

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Donor Acceptor ◽

Dependent Density

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Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

Chemical Physics ◽

10.1016/j.chemphys.2011.03.019 ◽

2011 ◽

Vol 391 (1) ◽

pp. 120-129 ◽

Cited By ~ 55

Author(s):

Miquel Huix-Rotllant ◽

Andrei Ipatov ◽

Angel Rubio ◽

Mark E. Casida

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Organic Chromophores ◽

Valence States ◽

Dependent Density

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Intersystem Crossing Pathway in Quinoline–Pyrazole Isomerism: A Time-Dependent Density Functional Theory Study on Excited-State Intramolecular Proton Transfer

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b03557 ◽

2015 ◽

Vol 119 (24) ◽

pp. 6269-6274 ◽

Cited By ~ 70

Author(s):

Yu-Hui Liu ◽

Sheng-Cheng Lan ◽

Chaoyuan Zhu ◽

Sheng-Hsien Lin

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Intersystem Crossing ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Prediction of Two-Photon Absorption Properties for Organic Chromophores Using Time-Dependent Density-Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp036513k ◽

2004 ◽

Vol 108 (3) ◽

pp. 899-907 ◽

Cited By ~ 137

Author(s):

Artëm Masunov ◽

Sergei Tretiak

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Photon Absorption ◽

Absorption Properties ◽

Functional Theory ◽

Two Photon Absorption ◽

Organic Chromophores ◽

Two Photon ◽

Dependent Density

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Cover Picture: Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes (ChemPhysChem 12/2016)

ChemPhysChem ◽

10.1002/cphc.201600479 ◽

2016 ◽

Vol 17 (12) ◽

pp. 1710-1710 ◽

Cited By ~ 1

Author(s):

Adèle D. Laurent ◽

Miroslav Medveď ◽

Denis Jacquemin

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Donor Acceptor ◽

Dependent Density

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