A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform

Huda M. Jawad

doi:10.54565/jphcfum.1832737

A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform

Abstract

This study will provide a comprehensive overview of linear Diterpenoids ( elegandiol) attributed to brown algae. Based on density functional theory, the Becke-3-Parameter-Lee-Yang-Parr B3LYP in 6-31 G(d,p) basis set. In order to understand the effects of solvents, chloroform was used. The theoretical calculations of diterpenoids include transmittance, Raman spectra, bond lengths, Mulliken charge analysis, nuclear magnetic resonance (NMR) spectra, and energy gaps. The computation result of the compound compared with the experimental value. Moreover, the energy gap is 5.04 eV. The highest occupied molecular orbital is ( -0.358a.u.), and the lowest unoccupied orbital is (- 0.173 a.u.). In addition, these theoretical calculations were performed to predict the properties of Mulliken charges. Most hydrogen atoms showed positive charges, with the highest values for the two hydrogen atoms bonded to oxygen atoms, which increases their electronegativity. These two atoms are H37 and H33. The results indicated that the theoretical data were closely correlated with the observed values and served as a theoretical basis for many future spectroscopic and biological studies of Diterpenoids

Keywords

References

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Details

Primary Language

English

Subjects

Condensed Matter Modelling and Density Functional Theory

Journal Section

Research Article

Authors

Huda M. Jawad ^*
0000-0002-7696-3028
Iraq

Publication Date

June 29, 2026

Submission Date

November 29, 2025

Acceptance Date

April 15, 2026

Published in Issue

Year 2026 Volume: 9 Number: 1

DOI

https://doi.org/10.54565/jphcfum.1832737

IZ

https://izlik.org/JA97KG25YS

Cite

RIS / Bibtex

APA

Jawad, H. M. (2026). A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform. Journal of Physical Chemistry and Functional Materials, 9(1), 39-45. https://doi.org/10.54565/jphcfum.1832737

AMA

1.Jawad HM. A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform. Journal of Physical Chemistry and Functional Materials. 2026;9(1):39-45. doi:10.54565/jphcfum.1832737

Chicago

Jawad, Huda M. 2026. “A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform”. Journal of Physical Chemistry and Functional Materials 9 (1): 39-45. https://doi.org/10.54565/jphcfum.1832737.

EndNote

Jawad HM (June 1, 2026) A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform. Journal of Physical Chemistry and Functional Materials 9 1 39–45.

IEEE

[1]H. M. Jawad, “A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform”, Journal of Physical Chemistry and Functional Materials, vol. 9, no. 1, pp. 39–45, June 2026, doi: 10.54565/jphcfum.1832737.

ISNAD

Jawad, Huda M. “A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform”. Journal of Physical Chemistry and Functional Materials 9/1 (June 1, 2026): 39-45. https://doi.org/10.54565/jphcfum.1832737.

JAMA

1.Jawad HM. A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform. Journal of Physical Chemistry and Functional Materials. 2026;9:39–45.

MLA

Jawad, Huda M. “A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform”. Journal of Physical Chemistry and Functional Materials, vol. 9, no. 1, June 2026, pp. 39-45, doi:10.54565/jphcfum.1832737.

Vancouver

1.Huda M. Jawad. A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform. Journal of Physical Chemistry and Functional Materials. 2026 Jun. 1;9(1):39-45. doi:10.54565/jphcfum.1832737