Molecular, quantum computational, electron excitations, molecular surface properties and molecular docking studies on 3-methyl-2-phenylmorpholine

Abstract

The present study used the Density Functional Theory /B3LYP approach utilizing the different basis sets to perform vibrational studies on 3-methyl-2-phenylmorpholine (3M2P). Thorough essential vibration assignments were carried out according to the potential energy distribution of the vibration mode, and geometric characteristics and wave numbers were obtained. Natural Bond Orbital modeling was used for examine hyper conjugative inter-actions that lead to molecule stability and charge delocalization. The charge transport in the molecule is visible in the Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital energetic estimate. The compound's hyper polarizability, Fukui, Electron Localization Function, and Localized Orbital Locator functions as well as its Molecular Electrostatic Potential were determined. The measured wavelengths and the theoretical Ultra Violet-Vis spectra (TD-SCF) for the solvent phases were compared. Studies using Reduced Density Gradient, ADME, and molecular docking have also been carried out. RDG, ADME and Molecular docking studies were also achieved for distinctive receptors.

Keywords

• DFT
• NBO
• ELF
• LOL
• Docking
• MEP