Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn]2− clusters

2021 ◽  
Vol 27 (12) ◽  
Author(s):  
Duygu Tahaoğlu ◽  
Fahri Alkan ◽  
Murat Durandurdu
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
Substituent Effects ◽  
Relative Stabilities

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)...

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