A hypothetical study on the structural properties of limonene compounds using semi-empirical (PM3) method with arguslab software
Year: 2024
Type: article
Abstract: Limonene, in its racemic form (+/-), is a naturally occurring cyclic monoterpene and the primary component of citrus peel oil, known for its chemopreventive (cancer-preventive) and antitumor properties. Conformational analysis and geometric optimization of specific limonene derivatives (limonene, carvone, and 4-Methyl-beta-methylenecyclohex-3-en-1-ethyl acetate) were initially performed using ArgusLab 4.0.1 software with PM3 semi-empirical quantum mechanical calculations. Geometries, geometric, and thermodynamic parameters of the compounds were obtained based on their most stable conformations. The geometry energies of the compounds were found to be 62.2637567520 au, -52.6142315455 au, and -84.0390055928 au, respectively. The optimized compounds' HOMO-LUMO frontier orbital energies, molecular electrostatic potential (MEP), solvent surface distribution, UV spectrum values, ZDO and Mulliken charges, as well as dipole moment values, were also calculated using ArgusLab 4.0.1 software.
Author: Özlem İşcan
Institution: Bartin University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4405429803