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- W2384016657 abstract "Density functional theory(DFT) B3LYP at 6-31G* level was employed to optimize the structures of a series of 12-vertex bis-substituted o-carborane derivatives.On the basis of obtaining stable molecular confi-guration,combined with finite field(FF) method and time-dependent density-functional theory(TD-DFT),the second-order NLO property and molecular electric spectrum was calculated.The results indicate that 12-vertex bis-substituted o-carborane shows the ability to pull an electron.When 12-vertex bis-substituted o-carborane forms D-π-A structure with organic group,it can be regard as a good acceptor.When donor or bridge has fine conjugate property,12-vertex bis-substituted o-carborane will show a stronger ability to pull an electron and the second-order NLO response of the molecules will increase." @default.
- W2384016657 created "2016-06-24" @default.
- W2384016657 creator A5013391133 @default.
- W2384016657 date "2008-01-01" @default.
- W2384016657 modified "2023-09-23" @default.
- W2384016657 title "DFT Study on Second-order Nonlinear Optical Properties of a Series of 12-Vertex Bis-substituted o-Carborane Derivatives" @default.
- W2384016657 hasPublicationYear "2008" @default.
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