DFT STUDIES OF OXAZOLE DERIVATIVE

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DFT STUDIES OF OXAZOLE DERIVATIVE

Author: L.GAYATHIRI and Dr.C.M.MAHALAKSHMI

Published On: 2023-04-06

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Abstract

The theoretical calculations of the oxazole derivative has been carried out using the more popular density functional theory method, Becke-3-Parameter-Lee-Yang-Parr (B3LYP) in 6-311G++(d,p) basis set.. In this work we employed the Density Functional Theory (DFT) in our calculations to predict the optimized structure, HOMO-LUMO energies, and chemical reactivity parameters including chemical potential, global chemical hardness, electrophilicity index and polarizability revealing that the compound is highly reactive.

Key Words: Density Functional Theory, HOMO-LUMO Energy Band Gap, Chemical Potential, Electrophilicity

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