Synthesis, structure and spectroscopic properties of Re(i) complexes incorporating 5-arylazo-8-hydroxyquinoline: a density functional theory/time-dependent density functional theory investigation

2014 ◽  
Vol 43 (7) ◽  
pp. 2859-2877 ◽  
Author(s):  
Rupa Sarkar ◽  
Pallab Mondal ◽  
Kajal Krishna Rajak
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

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

2015 ◽  
Vol 44 (18) ◽  
pp. 8529-8542 ◽  
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.

Spectroscopic Properties Calculation of some 1, 8-Naphthalimide Derivatives

2013 ◽  
Vol 760-762 ◽  
pp. 724-727
Author(s):  
Qi Qi ◽  
Fan Qi ◽  
Yu Qiao Wang ◽  
Zheng Jian Qi ◽  
Yue Ming Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Spectroscopic Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Dependent Density ◽  
Singlet Transition

The absorption and emission spectra of 1,8-naphthalimide derivatives have been calculated by time-dependent density functional theory. Their lowest singlet transition states can be described as the promotion of electrons from the HOMO to the LUMO. Substituents on naphthalimic ring seldom extend the conjugation of the central naphthalimic system.

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