March 3, 2026

UV absorption spectra, NLO properties and HOMO-LUMO Analysis of N - (4 -CHLORO -3 - CYANO - 7 - ETHOXY - 6 QUINOLINYL) ACETAMIDE by density functional theory

Key Points

UV absorption spectra were calculated using density functional theory, revealing significant insights into molecular interactions.
The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies were analyzed through DFT calculations.
Non-linear optical properties, including hyperpolarizability, were assessed using the B3LYP/6-311++G(d,p) basis set for enhanced accuracy.
Findings may enable better understanding of molecular optical properties, impacting material science applications.

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.

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UV absorption spectra, NLO properties and HOMO-LUMO Analysis of N - (4 -CHLORO -3 - CYANO - 7 - ETHOXY - 6 QUINOLINYL) ACETAMIDE by density functional theory

Key Points

Abstract

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