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

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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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 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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Luminescent Re(i) terpyridine complexes for OLEDs: what does the DFT/TD-DFT probe reveal?

Dalton Transactions ◽

10.1039/c4dt02917h ◽

2015 ◽

Vol 44 (18) ◽

pp. 8529-8542 ◽

Cited By ~ 23

Author(s):

Gunasekaran Velmurugan ◽

Ponnambalam Venuvanalingam

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Spectroscopic Properties ◽

Time Dependent ◽

Dft Methods ◽

Functional Theory ◽

Td Dft ◽

Dependent Density

The electronic structure and spectroscopic properties of a series of rhenium(i) terpyridine complexes were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) 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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Electronic Structure and Optical Properties of Charged Oligofluorenes Studied by VIS/NIR Spectroscopy and Time-Dependent Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp055785f ◽

2006 ◽

Vol 110 (12) ◽

pp. 5984-5993 ◽

Cited By ~ 33

Author(s):

Silvia Fratiloiu ◽

Ferdinand C. Grozema ◽

Yoshiko Koizumi ◽

Shu Seki ◽

Akinori Saeki ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Density Functional ◽

Nir Spectroscopy ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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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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Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT)

Encyclopedia of Inorganic Chemistry ◽

10.1002/0470862106.ia600 ◽

2009 ◽

Cited By ~ 1

Author(s):

Jochen Autschbach

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Properties ◽

Time Dependent ◽

Functional Theory ◽

Td Dft ◽

Dependent Density

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

Molecular Systems Design & Engineering ◽

10.1039/d0me00088d ◽

2021 ◽

Author(s):

Asiyeh Shahraki ◽

Ali Ebrahimi ◽

Shiva Rezazadeh ◽

Roya Behazin

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Photophysical Properties ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Functional Theory ◽

The Density Functional Theory ◽

The Impact ◽

Dependent Density

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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