scholarly journals Photoinduced Change of UV-Absorption and Redox Potential of Alkyne-Bridged Diferrocenyl Azobenzene Derivative

2008 ◽  
Vol 2008 ◽  
pp. 1-4
Author(s):  
Limin Han ◽  
Jianchen Bai ◽  
Quanling Suo ◽  
Meihua Luo ◽  
Lifeng Zhang
Keyword(s):  
Dft Calculations ◽  
Redox Potential ◽  
Function Theory ◽  
Density Function Theory ◽  
Time Dependent ◽  
Photoinduced Change ◽  
Uv Absorbance ◽  
Td Dft ◽  
And Shifts ◽  
Dependent Density

An alkynyl-coupled diferrocenylpropane and azobenzene derivative has been synthesized. Photoinduced change of UV-absorbance and shifts of redox potential of synthesized compound were elucidated by time-dependent density function theory (TD-DFT) calculations, indicating that isomerization of trans to cis configuration occurs by UV irradiation.

Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations

2016 ◽  
Vol 18 (6) ◽  
pp. 4513-4526 ◽  
Author(s):  
Brady D. Garabato ◽  
Neeraj Kumar ◽  
Piotr Lodowski ◽  
Maria Jaworska ◽  
Pawel M. Kozlowski
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Td Dft ◽  
Electronically Excited ◽  
Dependent Density

The low-lying excited states of cob(ii)alamin were investigated using time-dependent density functional theory (TD-DFT), and multiconfigurational CASSCF/XMCQDPT2 methodology, to help understand their role in B12-mediated reactions.

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

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)...

scholarly journals Surface-enhanced Raman scattering of pyrazine on Au5Al5 bimetallic nanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (20) ◽  
pp. 12170-12178 ◽  
Author(s):  
Quanjiang Li ◽  
Qianqian Ding ◽  
Weihua Lin ◽  
Jiangcai Wang ◽  
Maodu Chen ◽  
...  
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Time Dependent ◽  
Functional Theory ◽  
Bimetallic Nanoclusters ◽  
Surface Enhanced ◽  
Td Dft ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering ◽  
Dependent Density

In this study, we theoretically investigated the Raman and absorption spectra of pyrazine adsorbed on Au5Al5 bimetallic nanoclusters by a time-dependent density functional theory (TD-DFT) method.

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