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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (4): 414-417. 上一篇    下一篇

研究论文

FC(O)NCS 分子振动光谱的理论研究

肖海燕;薛英;徐学军;谢代前;鄢国森   

  1. 四川大学化学学院
  • 发布日期:2000-04-15

Theoretical studies on vibrational spectra of FC(O)NCS

Xiao Haiyan;Xue Ying;Xu Xuejun;Xie Daiqian;Yan Guosen   

  • Published:2000-04-15

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613

被引次数

11 | 1

采用DFT(B3LYP)方法，以6-3G*为基组对FC(O)NCS的顺式和反式两种构型的几何结构，振动谐性力场和红外光谱进行了研究。B3LYP/6-31G*计算水平和大多数有机分子的一套固定标度因子进行标度。根据标度后的理论力场进行简正坐标分析得到的势能分布(PED)和红外光谱强度值对FC(O)NCS分子的顺式和反式两种构型的振动基频进行了理论归属。

关键词: 异硫氰酸酯, 分子振动光谱, 羰基化合物, 简正坐标分析, 氟化合物, 红外分光光度法

The optimized geometries, vibrational force fields and infrared intensities of FC(O) NCS were calculated by HF, MP2, DFT(B3LYP) methods with 6-31G* basis set. The theoretical force field of B2LYP/ 6-31G* were scaled using the scaled quantum mechanical force field method of Pulay. The average deviations between the experimental and computed frequencies are 10 and 13 cm^-^1 for the cis - and trans- isomers of FC(O)NCS, respectively. The assignments of the fundamentals for two rotational conformers of this molecule were also performed according to the potential energy distribution and the infrared intensities.

Key words: ISOTHIOCYANATE, CARBONYL COMPOUNDS, NORMAL COORDINATE ANALYSIS, FLUORINE COMPOUNDS, INFRARED SPECTROPHOTOMETRY

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