Structural Optimization, Electronic Distribution, and Spectroscopic Analysis of Molecule 1CVY (C₃₁H₄₂O₅): A Density Functional Theory Study

Abstract

The present study reports a comprehensive theoretical investigation of the molecular structure, electronic distribution, and spectroscopic properties of molecule 1CVY (C₃₁H₄₂O₅) using Density Functional Theory (DFT). Geometry optimization was carried out to obtain the most stable molecular conformation, and the optimized structural parameters, including bond lengths, bond angles, and dihedral angles, were analyzed in detail. The electronic properties of the molecule were explored through frontier molecular orbital analysis, providing insight into the HOMO–LUMO energy gap, charge distribution, and chemical reactivity. Molecular electrostatic potential (MEP) mapping was employed to identify potential electrophilic and nucleophilic sites within the molecule. Vibrational frequency calculations were performed to simulate the infrared (IR) spectrum, and all computed frequencies confirmed the stability of the optimized structure with no imaginary modes. The theoretical IR assignments were correlated with characteristic functional group vibrations. The results highlight the relationship between molecular geometry, electronic structure, and spectroscopic behavior of 1CVY, offering valuable insight into its physicochemical properties. This DFT-based study provides a reliable theoretical framework for further experimental investigations and potential applications of the molecule in molecular recognition and related fields.