Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb 15;87:29-39. doi: 10.1016/j.saa.2011.10.073. Epub 2011 Nov 7.
FT-IR and FT-Raman spectra of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide were recorded and analyzed. The vibrational wavenumbers were computing at various levels of theory. The data obtained from theoretical calculations are used to assign vibrational bands obtained experimentally. The results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. The calculated first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in agreement with that of similar derivatives.
（E）-N-碳酰胺基-4-（（萘-1-基-亚甲基）氨基）苯磺酰胺的 FT-IR 和 FT-Raman 光谱被记录并进行了分析。在不同理论水平上计算了振动波数。从理论计算中获得的数据用于分配实验中获得的振动带。结果表明，B3LYP 方法能够为预测振动频率和结构参数提供令人满意的结果。计算的第一超极化率与类似衍生物的报道值相当，是未来非线性光学研究的一个有吸引力的对象。标题化合物的几何参数与类似衍生物的一致。
