scholarly journals Time dependent density functional study of the absorption and emission spectra of 1,3-benzoxazole and three substituted benzoxazoles

2012 ◽  
Vol 45 (3) ◽  
pp. 287-297 ◽  
Author(s):  
R.J. Carrasquilla
Keyword(s):  
Density Functional ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Study ◽  
Density Functional Study ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Dependent Density

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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