Synthesis, spectroscopic and computational investigation of bis (3-methoxyphenylthio) ethyl) naphthalene

In this study, we report an interesting combined experimental and theoretical studies on the molecular structure of 2-(2,2-bis(3-methoxyphenylthio)ethyl)naphthalene (5). The compound 5 was unexpectedly synthesized and characterized by FT-IR, 1H NMR, 13C NMR, mass spectrum, and elemental analyses. The optimized geometry and mulliken charge density on atoms of 5 were calculated by RM062X and PBE1PBE methods using a 6-31+G(d) basis set. The experimental obtained IR spectra of 5 was compared to the theoretical results at the RM062X/PBE1PBE/6-31+G(d) level which explained in terms of potential energy distribution (PED) analysis. The scaled theoretical vibrational wavenumber displayed very good agreement with experimental data. The calculated proton and carbon chemical shifts show almost a nice correlation with experimental data using RM062X/6-31+G(d) level. Theoretical investigations of frontier molecular orbitals, mapped molecular electrostatic potential (MEP), thermodynamic properties and physicochemical characteristics of 5, were also acquired.