| FC(O)NCS 分子振动光谱的理论研究 |
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| 引用本文： | 肖海燕,薛英,徐学军,谢代前,鄢国森. FC(O)NCS 分子振动光谱的理论研究[J]. 化学学报, 2000, 58(4): 414-417 |
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| 作者姓名： | 肖海燕 薛英 徐学军 谢代前 鄢国森 |
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| 作者单位： | 四川大学化学学院 |
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| 基金项目： | 国家自然科学基金，高等学校博士学科点专项科研项目，29873030，，， |
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| 摘 要： | 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。
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| 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 |
| 修稿时间： | 1999-08-09 |
Theoretical studies on vibrational spectra of FC(O)NCS |
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| XIAO Hai-yan,XUE Ying,XU Xue-Jun,XIE Dai-Qian,YAN Guo-Sen. Theoretical studies on vibrational spectra of FC(O)NCS[J]. Acta Chimica Sinica, 2000, 58(4): 414-417 |
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| Authors: | XIAO Hai-yan XUE Ying XU Xue-Jun XIE Dai-Qian YAN Guo-Sen |
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| Abstract: | 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 B3LYP/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. |
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| Keywords: | fluorocarbonyl isothiocyanate DFT method vibrational spectra vibrational harmonic force field normal coordinate analysis. |
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