Experimental and theoretical characterization of the 2-(4-bromobenzyl)-5-ethylsulphonyl-1,3-benzoxazole

摘要: Abstract Synthesis, crystal structure, Fourier transform infrared spectroscopy (FT-IR) and quantum mechanical studies of the 2-(4-bromobenzyl)-5-ethylsulphonyl-1,3-benzoxazole (C 16 H 14 NO 3 SBr) have been reported. The molecular structure obtained from X-ray single-crystal analysis investigated compound in ground state has compared using Hartree–Fock (HF) density functional theory (DFT) with B3LYP B1B95 6-311++G(d,p) basis set. In addition to optimized geometrical structures, atomic charges, electrostatic potential (MEP), natural bond orbital (NBO), nonlinear optical (NLO) effects thermodynamic properties by DFT. energy surface (PES) scans about four important torsion angles are performed B3LYP/6-311++G(d,p) level theoretical approximation for compound. experimental calculated vibrational frequencies (using DFT) title compared. total dipole moment ( μ ), linear polarisability α first-order hyperpolarisability β ) were predicted DFT different sets 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) investigating on NLO properties. Our computational results yield that tot is greater than those urea. standard functions temperature ranging 200 450 K.