Visualizing Non-Covalent interactions between Propylamine and 2-Chlorobenzyl alcohol in Benzene: Theoretical and Dielectric relaxation studies

Abstract

The non-covalent interactions of propylamine (pa) with 2-chlorobenzyl alcohol (2cbOH) in benzene have been studied by theoretical and dielectric relaxation studies. In the theoretical method, the optimized structure of pa2cbOH is achieved by the DFT method in B3LYP/6-311++G (d,p) basis set at ground level d,p orbitals. The Vibrational energy distribution analysis is adopted to find the vibrational assignment of pa2cbOH, as well as it compared with the experimental observations. Stability, electronic effects are determined through the chemical reactivity parameters with the help of FMO analysis. The hydrogen bonding and Vander Waals interactions of pa2cbOH are confirmed with reduced density gradient (RDG) isosurface. In Dielectric relaxation analysis, various dielectric parameters like ε′, ε″, ε0 and ε∞ were determined for five different mole ratios of pa2cbOH. Higasi’s single frequency equation and Gopalakrishna’s single frequency concentration variation methods are validated by measuring the multiple relaxation time τ1 and relaxation time τ2 for group rotation of pa2cbOH. The strength of hydrogen bonding and other weak interactions were determined using the values τ1 and τ2.