A Computational Approach to the Electronic Properties and Vibrational Spectra of Elegandiol: Raman and Bond Length Calculations in Chloroform
Year: 2026
Type: article
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
Author: Huda M. Jawad
Institution: Mustansiriyah University
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
Funder: Mustansiriyah University
OpenAlex ID: W7166527153