Synthesis, X-ray structural, characterization, NBO and HOMO–LUMO analysis using DFT study of 4-methyl-N-(naphthalene-1-yl)benzene sulfonamide
作者： K. Sarojini , H. Krishnan , Charles C. Kanakam , S. Muthu
DOI: 10.1016/J.SAA.2012.07.037
关键词: Computational chemistry 、 Molecular geometry 、 Triclinic crystal system 、 Chemistry 、 HOMO/LUMO 、 Natural bond orbital 、 Crystallography 、 Sulfonamide 、 Molecular orbital 、 Basis set 、 Density functional theory 、 Instrumentation (computer programming) 、 Analytical chemistry 、 Spectroscopy 、 Atomic and Molecular Physics, and Optics
摘要: Abstract The sulfonamide compound, 4-methyl-N-(naphthalene-1-yl)benzene (abbreviated as 4MNBS) was synthesized from the reaction of 4-methyl benzene sulfonyl chloride with 1-naphthyl amine. 4MNBS characterized by FTIR, 1H NMR, 13C single crystal X-ray diffraction (XRD) and thermal analysis. By using Density Functional Theory (DFT) method 6-31G(d,p) basis set, molecular geometry vibrational frequencies were calculated compared experimental data. title compound crystallizes in triclinic system space group p−1 a = 10.3873(7) A, b = 10.4090(7) A, c = 15.7084(10) A; α = 75.735(3)°; s = 70.737(3)°; γ = 68.120(3)° z = 4. Stability molecule arising hyper conjugative interactions, charge delocalization has been analyzed natural bond orbital (NBO) In addition, atomic charges, frontier orbitals electrostatic potential computed (DFT/B3LYP) set. HOMO LUMO energies show that transfer occurs molecule.
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