Investigation reveals thermodynamic and electronic structure of Carvacrol in various solvents, suggesting implications for optoelectronic applications.
The electronic structure and some thermodynamic properties of Carvacrol molecule were investigated in detail with calculations at MP2/6-311G(d,p) level in environments such as gas, n-octanol, acetone, ethanol, acetonitrile, DMF, water. The effects of different environments on electron-filled HOMO, HOMO-1, HOMO-2, HOMO-3, and electron-empty LUMO, LUMO+1, LUMO+2, LUMO+3, which are close to the frontier orbitals, and also on polarizability, hyperpolarizability, and thermodynamic parameters of the molecule were investigated. It was observed that highly polar solvents significantly affected the electron density and stability of Carvacrol molecule. It was found that the electronic structure and optical properties of Carvacrol molecule were affected by the solvent environment. Findings about NLO properties and electronic properties of Carvacrol molecule in different environments provide important information in optoelectronic and pharmaceutical applications.
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Genç et al. (2025) studied this question.
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