Nonlinear optical (NLO) properties of N-[3-(naphthalene-1-yloxy)butyl]-4-nitroaniline and N-[3-(naphthalene-1-yloxy)butyl]-2,4-dinitroaniline have been calculated theoretically. Theoretical calculations were performed with four different hybrid density functional theories (DFT) i.e. BPV86, B3LYP, LSDA and M-06 with 6-31++G(d,p) basis set. The results showed that these molecular systems have large first static hyperpolarizabilities. Moreover, NLO response of these molecular systems decreased considerably when nitrophenyl is replaced by dinitrophenyl group.
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