Computational Study of the Structural, Electronic, and Thermodynamic Properties of the Eugenol in The Gas Phase and Solvated Environments

Fatma Genç; Wessam Nasser Rushdy Mohammed; Fatma Kandemirli

doi:10.17776/csj.1732415

EN

Computational Study of the Structural, Electronic, and Thermodynamic Properties of the Eugenol in The Gas Phase and Solvated Environments

Abstract

In this study, the structural and electronic properties of the eugenol molecule in the gas phase and in various solvent environments (n-octanol, acetone, ethanol, acetonitrile, DMF and water) were investigated theoretically. In accordance with the quantum chemical calculations performed at the MP2/6-311G(d,p) level, NLO (Nonlinear Optical) parameters of the eugenol molecule such as dipole moment, polarizability, anisotropy, hyperpolarizability, HOMO–LUMO energy difference and bond lengths were evaluated. The obtained results revealed that the solvent polarity affects the electronic distribution and bond characteristics of the molecule. Especially in polar solvents, a significant increase was observed in the dipole moment and hyperpolarizability values of eugenol; this increases the sensitivity and interaction capacity of the molecule in optoelectronic applications. In addition, small but systematic changes in the bond lengths support the effect of solvent–solute interactions on the molecule geometry. This study contributes to the understanding of the electronic and structural behaviors of eugenol depending on the solvent environment and sheds light on its usability in application areas such as pharmacological carrier systems and optical material design.

Keywords

References

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Details

Primary Language

English

Subjects

Inorganic Chemistry (Other) , Computational Chemistry , Theoretical Quantum Chemistry , Theoretical and Computational Chemistry (Other)

Journal Section

Research Article

Authors

Fatma Genç ^*
0000-0002-5304-5347
Türkiye

Wessam Nasser Rushdy Mohammed
0009-0004-8632-3763
Türkiye

Fatma Kandemirli
0000-0001-6097-2184
Türkiye

Publication Date

December 30, 2025

Submission Date

July 1, 2025

Acceptance Date

October 1, 2025

Published in Issue

Year 2025 Volume: 46 Number: 4

DOI

https://doi.org/10.17776/csj.1732415

IZ

https://izlik.org/JA32MF87TN

Cite

RIS / Bibtex

APA

Genç, F., Mohammed, W. N. R., & Kandemirli, F. (2025). Computational Study of the Structural, Electronic, and Thermodynamic Properties of the Eugenol in The Gas Phase and Solvated Environments. Cumhuriyet Science Journal, 46(4), 741-752. https://doi.org/10.17776/csj.1732415

Öz

Computational Study of the Structural, Electronic, and Thermodynamic Properties of the Eugenol in The Gas Phase and Solvated Environments

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite