GC-MS, DFT, LOL, ELF, NCI-RDG, kinetic energy, reactivity, stability, topological molecular descriptors evaluation on 2-propanone, 1-hydroxy-, Isopropyl alcohol and Glycerin: For NLO application

Abstract

The present article provides spectroscopic technique gas chromatography-mass spectrometry (GC-MS) and density functional theory (DFT) analysis to the examined molecular structure of these three compounds namely 2-Propanone, 1-hydroxy-, Isopropyl alcohol and glycerin synthesis from Hybanthus enneaspermus plant by using green method. The optimized structure of title compounds is obtained by using a hybrid DFT/B3LYP/6-311++G(d, p) approach for stability prediction. Molecular descriptors of natural bond orbital (NBO), highest orbital molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), global reactivity, and Mulliken charge to determine its structural characterization, chemical stability and biological aspects interpreted by the same set. Localized orbital locator (LOL), electron localized function (ELF) has been investigated to understand the localization and delocalization of three molecules. The strong, weak and van dar Waals interactions can identify based on electron densityand were estimated by reduced density gradient (RDG) analysis. The thermodynamic properties of entropy (S), capacity (V) and specific heat have been estimated. The dipole moment (µ) and polarizability (α) have been calculated to predict the nature of 2-propanone, 1-hydroxy- (2PH), isopropyl alcohol (IA) and glycerin (GL) molecules and showed excellent nonlinear optical (NLO) candidates. Moreover, the qualitative structure-activity relationship/qualitative structure-property relationship QSAR/QSPR analysis topological descriptors have a strong correlation with physical properties, which is ideally suitable for drug discovery used to prevent enormous biological activity.