Density functional theory calculations on conformational, spectroscopic and electrical properties of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one: a potential nonlinear optical material

2015 ◽  
Vol 90 (1) ◽  
pp. 79-89 ◽  
Author(s):  
H. Pir Gümüş ◽  
Ö. Tamer ◽  
D. Avcı ◽  
Y. Atalay
Keyword(s):  
Density Functional Theory ◽  
Electrical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Density Functional Theory Calculations ◽  
Optical Material ◽  
Nonlinear Optical Material ◽  
Functional Theory

Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38300-38309 ◽  
Author(s):  
Chun-Guang Liu ◽  
Ming-Li Gao ◽  
Zhi-Jian Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Functional Theory

Redox-switchable second-order nonlinear optical (NLO) responses of a series of ferrocene-tetrathiafulvalene (Fc–TTF) hybrids have been studied based on density functional theory calculations.

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