Molecular structure, Vibrational spectroscopic, HOMO, LUMO, NBO, and NLO studies of 4-Cyano-2-methoxybenzenesulfonyl chloride

Abstract

The vibrational spectroscopic studies of 4-Cyano-2-methoxybenzenesulfonyl Chloride (4C2MBSC) were carried out. 4C2MBSC and its derivatives present in many biologically active compounds. The spectroscopic properties and chemical significance in particular, sulfonyl chloride and its derivatives have been studied extensively by spectroscopic (FTIR spectra) and theoretical methods. The infrared spectrum of this compound was recorded in condensed states. The molecular geometry, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), first order hyperpolarizability and thermodynamic properties of 4C2MBSC have been computed with the help of density functional theory (B3LYP) and ab initio (HF) methods with the 6-311+G(d,p) basis set. The HOMO and LUMO energy gap explains the charge transfer interactions taking place within the molecule. NBO study explains charge delocalization of the molecule. The contributions of the different modes to each wave number were determined using potential energy distributions (PEDs). The experimental and calculated results were consistent with each other. The non-linear optical activity (NLO) values were calculated