DFT Studies on Nonlinear Optical Properties of N-[(Naphthalen-5-yl)methyl]-4-Nitrobenzamine

Add time:07/14/2019    Source:sciencedirect.com

Nonlinear optical (NLO) properties of N-substituted p-nitroaniline molecule, N-[(Naphthalen-5-yl)methyl]-4 nitrobenzamine has been calculated theoretically. The theoretical calculations were performed at B3LYP/6-31G(d,p) level. It exhibits large first static hyperpolarizability. The optical response of this molecular system is compared with that of p-nitroaniline, which is an excellent NLO dye. The result shows that, naphthalene derivatives of p-nitroaniline, exhibit large hyperpolarizability than p-nitroaniline and hence can be recommended for photovoltaic device fabrication.

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