Theoretical investigation on influence of protic and aprotic solvents effect and structural (Monomer, Dimer), Van-der Waals and Hirshfeld surface analysis for clonidine molecule

Abstract

The protic (water, Ethanol) and aprotic (DMSO) solvent effect on clonidine molecule were investigated by theoretically using DFT/B3LYP method with 6-311 g++(d,p) as a basis set and IEFPCM model. Potential energy surface analysis was carried out for detecting minimum and maximum energy structure. The monomer and dimer structure were optimized and compared geometrical parameters like bond length and angle. Influence of Solvents have been investigated electronic spectral analysis, orbital analysis and reactive site identification as well as hyperpolarizability investigation. Hydrogen bonding attractive and steric repulsive regions are identified by non-covalent interaction (NCI) investigation. Inter and intra molecular interactions are identified by using Hirshfield analysis in various modes.