Heteroleptic iridium(iii) complexes bearing a coumarin moiety: an experimental and theoretical investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 78852-78863 ◽  
Author(s):  
Amit Maity ◽  
Rupa Sarkar ◽  
Kajal Krishna Rajak
Keyword(s):  
Electronic Structure ◽  
Chemical Shift ◽  
Theoretical Investigation ◽  
Spectral Properties ◽  
Dft Method ◽  
Tddft Method

Three mononuclear heteroleptic Ir(iii) complexes have been synthesized. The electronic structure and the spectral properties of the complexes were calculated applying the DFT-TDDFT method. The chemical shift was also computed by the GIAO-DFT method.

scholarly journals Structural and spectral properties of a non-classical C58 isomer and its fluorinated derivatives in theory

RSC Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 1472-1481
Author(s):  
Xiaoxi Song ◽  
Renfeng Mao ◽  
Ziwei Wang ◽  
Jiayuan Qi
Keyword(s):  
Electronic Structure ◽  
Spectral Properties ◽  
X Ray ◽  
System P ◽  
Fluorinated Derivatives

The X-ray spectra have good isomer dependence and give a comprehensive insight of the electronic structure of the system.

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)...

A theoretical investigation of complexation for pyrimidine bases with Hg2+ and Cd2+ by DFT method

2021 ◽  
Vol 6 (2) ◽  
Author(s):  
Mohammed Elhoudi ◽  
Abdelghani Hsini ◽  
Meriem El Houdi ◽  
Rajae Lakhmiri ◽  
Abdallah Albourine
Keyword(s):  
Theoretical Investigation ◽  
Dft Method ◽  
Pyrimidine Bases

Theoretical investigation of the spectral properties of gas lasers

1983 ◽  
Vol 13 (1) ◽  
pp. 58-62 ◽  
Author(s):  
W Brunner ◽  
R Fischer ◽  
H Paul ◽  
Ding van Hoang
Keyword(s):  
Theoretical Investigation ◽  
Spectral Properties ◽  
Gas Lasers
Sign in / Sign up

Export Citation Format

Share Document