Quantum-chemical insights into the thermodynamic and electronic characteristics of monoterpene hydrocarbons

The monoterpene hydrocarbons limonene, sabinene, $\alpha$-phellandrene, and $\beta$-phellandrene are organic compounds produced by plants during adaptation, defense, and reproduction processes, with their concentrations varying according to physical and chemical factors. These compounds were identified as the group with the highest percentage in the essential oil of the leaves of Croton heliotropiifolius Kunth, whose extract shows potential as a drug candidate. To better understand these compounds’ properties, we studied the quantum-chemical descriptors of these four molecules. In addition, thermodynamic and electronic properties of the chemical structures of the monoterpene hydrocarbons were obtained using the Density Functional Theory (DFT) formalism. This study provides new insights into the analyzed systems. It establishes correlations between structure, property, and activity, allowing the investigated monoterpene compounds to be screened and selected for the design of future drugs based on essential oils derived from these molecules. It also assists in identifying ideal preparation and administration methods for your products suitable for outpatient, hospital, and home use.