Computational vibrational analysis, electronic properties and molecular docking of 1-cyclohexanol and 2- (3-methyl-1, 3-butadienyl) -1, 3, 3-Trimethyl: A DFT approach

Abstract

The present investigation employed density functional theory (DFT) at the B3LYP/6-311++ (d, p) level of theory to examine the terpenoid molecule 1- Cyclohexanal, 2- (3-methyl-1, 3-butadienyl) -1, 3, 3-trimethyl (3MBD-TMC). A thorough vibrational investigation was carried out to confirm vibrational modes, including FT-IR spectrum assignments and PED calculations. To understand the electronic transitions, the UV-visible absorption spectra were examined. The HOMO-LUMO gap, in particular, sheds light on the electronic stability and reactivity of the molecule. The charge distribution has been demonstrated using molecular electrostatic potential (MEP) mapping, and further information on the electron density across the molecule was provided by Mulliken charge analysis. In order to investigate the electron delocalization, intramolecular and intermolecular interactions were performed through Natural Bond Orbital (NBO) analysis. To help with the understanding of chemical reactivity, the nucleophilic and electrophilic sites were evaluated using the Fuki function. Furthermore, the nature of bonding and electron localization inside the molecule was examined using the computation of the LOL (Localized Orbital Locator) and ELF (Electron Localization Function). A detailed examination of non-covalent interactions was given by Reduced Density Gradient (RDG) analysis, which supported molecular docking experiments that looked at 8D58 protein interpreted to the possible binding affinity of 3MBD-TMC with biological targets by Ramachandran plots. Future research on the possible biological and pharmacological uses of 3MBD-TMC will benefit from the comprehensive understanding of its structural, electronic, and vibrational properties provided by the combined theoretical and computational results.