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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Vibrational analyses of sulfamoyl halides NH2SO2X(X is F, Cl and Br)
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Vibrational analyses of sulfamoyl halides NH2SO2X(X is F, Cl and Br)

机译：氨磺酰卤化物NH2SO2X（X为F，Cl和Br）的振动分析

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摘要

The structural stability of sulfamoyl halides NH2-SO2X (X is F, Cl and Br) were investigated by DFT-B3LYP/6-311+G** and ab initio MP2/6-311+G** calculations. From the calculations the molecules were predicted to exist only in the anti (X-S bond is anti with respect to nitrogen]one pair) conformation with the possibility of very low abundance of the syn (SO2 and NH2 groups eclipse each other) form of only the fluoride. The equilibrium constant for the syn double left right arrow anti conformational conversion of sulfamoyl fluoride was calculated to be 0.0172 that corresponds to an equilibrium mixture of about 2% syn and 98% anti at 298.15 K. The vibrational frequencies were computed at DFT-B3LYP level for the stable anti conformer of the d(0) and d(2) (ND2-SO2X) deuterated species of the three molecules. Normal coordinate calculations were then carried out and the potential energy distributions were calculated for the molecules. (c) 2006 Elsevier B.V. All rights reserved.
机译：通过DFT-B3LYP / 6-311 + G **和从头算MP2 / 6-311 + G **的方法研究了氨磺酰卤化物NH2-SO2X（X为F，Cl和Br）的结构稳定性。根据计算，预测分子仅以反（XS键相对于氮为一对）构象存在，并且可能只有非常少量的顺式（SO2和NH2基团彼此相食）形式的丰度。氟化物。经计算，氨磺酰氟的顺式双左，右箭头反构象转化的平衡常数为0.0172，相当于在298.15 K处约2％的syn和98％的抗平衡混合物。在DFT-B3LYP水平计算振动频率d（0）和d（2）（ND2-SO2X）氘化的三种分子的稳定抗构象异构体。然后进行正态坐标计算，并计算分子的势能分布。 （c）2006 Elsevier B.V.保留所有权利。

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