Theoretical Investigation of trans-3-Methyl-2-hexenoic Acid: A DFT Approach to Structure and Spectroscopy

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Sunil Kumar Mishra

Theoretical Investigation of trans-3-Methyl-2-hexenoic Acid: A DFT Approach to Structure and Spectroscopy

Authors: Sunil Kumar Mishra

Unique Paper ID: 181873
Volume: 12
Issue: 2
PageNo: 171-175

Keywords: Density Functional Theory HOMO-LUMO analysis Mulliken charge distribution IR spectroscopy Raman spectroscopy.

Abstract:
This study investigates the structural, electronic, and spectroscopic properties of trans-3-Methyl-2-hexenoic acid using Density Functional Theory (DFT). The geometry optimization was performed with the B3LYP functional and 6-311G(d,p) basis set, revealing key structural parameters such as bond lengths and angles characteristic of its conjugated double bond and carboxylic acid moieties. Frontier molecular orbital analysis showed a HOMO-LUMO energy gap of 5.9910 eV, indicating a balance between reactivity and stability. Mulliken charge analysis identified significant negative and positive charges on oxygen (-0.612 e) and hydroxyl hydrogen (+0.421 e), respectively, providing insights into the molecule's reactivity and potential interaction sites. Spectroscopic properties were analyzed using IR and Raman spectra, validating the theoretical results with experimental data. These findings underscore the molecule’s versatility as a synthetic intermediate and its potential applications in organic synthesis, materials science, and bioactive compound development.

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Cite This Article

ISSN: 2349-6002
Volume: 12
Issue: 2
PageNo: 171-175

Theoretical Investigation of trans-3-Methyl-2-hexenoic Acid: A DFT Approach to Structure and Spectroscopy

Available:https://ijirt.org/article?manuscript=181873

25 Nov, 2024

Structural studies of cubic crystals: DFT approach

Impact Factor
8.01 (Year 2024)

UGC Approved
Journal no 47859

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