FT-IR, FT-Raman and computational study of (E)-N-carbamimidoyl-4-((4-methoxybenzylidene)amino)benzenesulfonamide

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• 作者：Asha Chandran^a ; Hema Tresa Varghese^b ; Y. Sheena Mary^b ; C. Yohannan Panicker^c ; ^d ; ^{cyphyp@rediffmail.com} ; ^{h_varghese@rediffmail.com} ; T.K. Manojkumar^e ; Christian Van Alsenoy^f ; G. Rajendran^g
• 关键词：IR ; Raman ; Sulfaguanidine ; PED ; Hyperpolarizability
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：15 June, 2012
• 卷：92
• 期：Complete
• 页码：84-90
• 文件大小：323 K

摘要

The FT-IR and FT-Raman spectra of (E)-N-carbamimidoyl-4-((4-methoxybenzylidene)amino)benzenesulfonamide were recorded and analyzed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. Calculations were performed at the Hartree-Fock (HF) and density functional theory (DFT) levels of theory. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. Potential energy distribution is done using GAR2PED program. The red shift of the NH stretching bands in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond. The calculated first hyperpolarizability is comparable with the reported value of similar derivative and may be an attractive object for further studies of nonlinear optics. The variations in the CN bond lengths of the title molecule suggest an extended 蟺-electron delocalization over the sulfaguanidine moiety which is responsible for the nonlinearity of the molecule. The geometrical parameters of the title compound are in agreement with that of reported similar derivatives.