Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun 15;92:84-90. doi: 10.1016/j.saa.2012.02.030. Epub 2012 Feb 20.
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 N-H stretching bands in the infrared spectrum from the computed wavenumber indicates the weakening of the N-H 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 π-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.
（E）-N-碳酰亚胺基-4-（（4-甲氧基亚苄基）氨基）苯磺酰胺的傅里叶变换红外和傅里叶变换拉曼光谱进行了记录和分析。使用 Gaussian 03 量子化学代码集理论上计算了几何形状和谐振动波数。在 Hartree-Fock（HF）和密度泛函理论（DFT）理论水平上进行了计算。计算的波数（B3LYP）与观察到的波数吻合较好。使用 GAR2PED 程序进行了势能分布。红外光谱中 N-H 伸缩带的红移表明 N-H 键的减弱。计算的第一超极化率与类似衍生物的报道值相当，可能是进一步研究非线性光学的有吸引力的对象。标题分子中 CN 键长度的变化表明，磺酰胺部分的π电子离域扩展，这是分子非线性的原因。标题化合物的几何参数与报道的类似衍生物的参数一致。
