UV Absorption Spectra, NLO Properties and HOMO-LUMO Analysis of N - (4 -CHLORO -3 - CYANO - 7 - ETHOXY - 6 QUINOLINYL) ACETAMIDE by Density Functional Theory

Vinita*
Department of Chemistry, D N PG College, Gulaothi, Uttar Pradesh, India.
Periodicity:May - August'2025

Abstract

The present work deals with UV absorption spectra of N-[4-chloro-3-cyano-7-ethoxy-6-quinolinyl] acetamide in methanol, ethanol, and acetone. The computational UV spectra is obtained by density functional theory (DFT) using the B3LYP/6-311++G(d,p) basis set, and the absorption wavelengths calculated are compared with experimental values. DFT calculations are used to calculate the energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). The non-linear optical (NLO) properties, like hyperpolarizability, are calculated by DFT at the B3LYP/6-311++G(d,p) basis set.

Keywords

UV absorption spectra, DFT, HOMO, LUMO, NLO.

How to Cite this Article?

Vinita. (2025). UV Absorption Spectra, NLO Properties and HOMO-LUMO Analysis of N - (4 -CHLORO -3 - CYANO - 7 - ETHOXY - 6 QUINOLINYL) ACETAMIDE by Density Functional Theory. i-manager’s Journal on Chemical Sciences, 5(2), 21-27.

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