Density Functional Theory Study on Subtriazaporphyrin Derivatives: Dipolar/Octupolar Contribution to the Second-Order Nonlinear Optical Activity

2012 ◽  
Vol 116 (41) ◽  
pp. 10249-10256 ◽  
Author(s):  
Lijuan Zhang ◽  
Dongdong Qi ◽  
Luyang Zhao ◽  
Chao Chen ◽  
Yongzhong Bian ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Activity ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study of pure octupolar porphyrazines with second-order nonlinear optical activity

2014 ◽  
Vol 18 (08n09) ◽  
pp. 715-720 ◽  
Author(s):  
Luyang Zhao ◽  
Chao Chen ◽  
Zimeng Li ◽  
Dongdong Qi ◽  
Jianzhuang Jiang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Molecular Size ◽  
Optical Response ◽  
Second Order ◽  
Nonlinear Optical Response ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Molecular Compounds

Delicately designed pure octupolar molecular compounds, tetra(triptycene)porphyrazine and its skeleton expanded derivatives have been studied on the basis of density functional theory. The pure octupolar contribution with better isotropy to the second-order nonlinear optical response for these compounds is revealed, with further investigation to the molecular size effects, as well as peripheral polarized substituent influences to the nonlinear optical response.

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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