Molecular Structure, first Order Hyperpolarizability, NBO and HOMO-LUMO Analysis of Cinnoline-4-Carboxylic Acid

Abstract

In this work, we reported theoretical investigations on molecular structure of cinnoline-4-carboxylic acid (CN4C). The molecular geometry and NLO have been calculated by using density functional theory B3LYP method with 6-311++G(d,p) basis set. The first order hyperpolarizability ( tot ) of this molecular system and related properties ( , and Δ ) are calculated using B3LYP/6-311++G(d,p) methods based on the finite-field approach. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis (NBO). The evaluated HOMO and LUMO energies illustrate that charge transfer within the molecule. Molecular electrostatic potential (MEP) were also performed.