Second-order nonlinear optical responses of carboranyl-substituted indole/indoline derivatives: impact of different substituents.
Journal of Molecular Graphics and Modelling(2016)
Abstract
•The βtot value can be tuned by introducing substituent groups.•Substituent effect on the NLO response is different for closed/open-ring forms.•The difference on NLO response is due to the change in charge transfer pattern.•Carborane has little contribution to the NLO responses for closed-ring forms.
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Key words
Carboranyl-substituted indole/indoline derivative,DFT,Second-order NLO response,Electron density difference,Charge transfer
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