Three-fold barrier and normal coordinate analyses of (trihalomethyl)sulfenyl halidesCX(3)-SX(X = F and Cl)

Badawi HM

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Three-fold barrier and normal coordinate analyses of (trihalomethyl)sulfenyl halidesCX(3)-SX(X = F and Cl)

机译：（三卤甲基）亚磺酰卤CX（3）-SX（X = F和Cl）的三重势垒和正态坐标分析

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The structural stability of (trihalomethyl)sulfenyl halides CX3-SX (X is F and Cl) was investigated by DFT-B3LYP and ab initio MP2 calculations using 6-311 + G** basis set. Full energy optimizations were carried out from which the three-fold barrier about C-S bond was calculated to be about 3 kcal mol(-1) in (trifluoromethyl)sulfenyl fluoride and (trifluoromethyl)sulfenyl chloride and about 6 kcal mol(-1) in (trichloromethyl)sulfenyl fluoride and (trichloromethyl)sulfenyl chloride. The vibrational frequencies of the four molecules were computed at the DFT-B3LYP level and the vibrational assignments for the normal modes of the compounds in their ground state structure were made on the basis of normal coordinate calculations and reported experimental data. (C) 2004 Elsevier B.V. All rights reserved.

机译：（D3-卤代）硫代卤化物CX3-SX（X为F和Cl）的结构稳定性通过DFT-B3LYP和从头开始的MP2计算（使用6-311 + G **基集）进行了研究。进行了全面的能量优化，据计算，在（三氟甲基）亚磺酰氟和（三氟甲基）亚磺酰氯中，关于CS键的三重势垒约为3 kcal mol（-1），而在C2中约为6 kcal mol（-1）（三氯甲基）亚磺酰氟和（三氯甲基）亚磺酰氯。在DFT-B3LYP水平上计算了这四个分子的振动频率，并基于法向坐标计算和报告的实验数据对化合物在其基态结构中的正常模式进行了振动分配。（C）2004 Elsevier B.V.保留所有权利。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2005年第5期|共8页
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Badawi HM;
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中图分类分析化学;
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three-fold barrier; vibrational spectra and analyses; (trifluoromethyl)sulfenyl fluoride; (trifluoromethyl)sulfenyl chloride; (trichloromethyl) sulfenyl fluoride; (trichloromethyl)sulfenyl chloride; ELECTRON-DIFFRACTION; INFRARED-SPECTRA; CHLORIDE; RAMAN;

机译：三重屏障;振动光谱和分析;（三氟甲基）亚磺酰氟;（三氟甲基）亚磺酰氯;（三氯甲基）亚磺酰氟;（三氯甲基）亚磺酰氯;电子衍射;红外光谱;氯;拉曼;

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1. Three-fold barrier and normal coordinate analyses of (trihalomethyl)sulfenyl halidesCX(3)-SX(X = F and Cl) [J] . Badawi HM Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2005,第5期

机译：（三卤甲基）亚磺酰卤CX（3）-SX（X = F和Cl）的三重势垒和正态坐标分析
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Three-fold barrier and normal coordinate analyses of (trihalomethyl)sulfenyl halidesCX(3)-SX(X = F and Cl)

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