Structural Dependence of Non-Linear Optical Properties of Molecules Containing Naphthalene Linked to Nitrophenyl Group–A DFT Study

Anju Linda Varghese1,*, Ignatious Abraham2 and M. George2

1Department of Chemistry, Catholicate College, Pathanamthitta-689645, India

2Department of Chemistry, Sacred Heart College (Autonomous ), Thevara, Kochi-682013, India

*Corresponding author: E-mail:


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.


Nonlinear optical, Hyperpolarizability, Mono-/Dinitroaniline, DFT.

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