HOMO, LUMO analysis and first order hyperpolarizability of 2-
amino-5-chloro benzophenone using computational methods

S. Arulmozhi; M. Victor Antony Raj; J. Madhavan

Abstract

HOMO, LUMO analysis and first order hyperpolarizability of 2- amino-5-chloro benzophenone using computational methods

In recent days organic single crystals are gaining important due to good optical behavior. In this work nonlinear optical 2-Amino-5 Chloro Benzophenone (2A5CB) is studied using vibrational and density functional theory. Meanwhile DFT computations have been performed to calculate the first order hyperpolarizability of this novel molecular system and related properties of 2A5CB using B3LYP/6-31+G (d,p) basis set, based on the finite- field approach. The optimized geometric bond lengths and bond angles obtained by using DFT were also calculated and depicted

Author(s): S. Arulmozhi, M. Victor Antony Raj and J. Madhavan

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