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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (3): 332-338. 上一篇    下一篇

研究论文

N-萘基氨基甲酸甲酯振动光谱的理论研究

马晓华;郭勇;薛英;谢代前;鄢国森   

  1. 四川大学化学系.成都(610064)
  • 发布日期:2001-03-15

Therotical studies of the vibrational spectra of methyl-N-(1 naphthyl)-urethane

Ma Xiaohua;Guo Yong;Xue Ying;Xie Daiqian;Yan Guosen   

  1. Sichuan Univ, Dept Chem.Chengdu(610064)
  • Published:2001-03-15

PDF

344

被引次数

3

采用HF和DFT(B3LYP)方法及6-31G基组对N-萘基氨基甲酸甲酯的几何构型、振动谱性力场和红外光谱进行了研究，使用Pulay标度法对HF/6-21G和B3LYP/6-31G的理论力场进行标度。根据标度后的理论力场进行了简正坐标分析，得到势能分布和红外振动频率，与红外频率实验相比较，HF方法和DFT(B3LYP)方法的误差分别为37.8cm^-^1和8.68cm^-^1，此外，还根据B3LYP方法得到的势能分布和红外光谱强度对N-萘基氨基甲酸甲酯的振动基频进行了理论归属，并对前人的频率指认进行了修正和补充。

关键词: 萘P, 氨基甲酸酯P, 几何异构, 振动光谱, 简正坐标分析

Optimized geometries, vibrational force fields and infrared intensities of methyl-N-(1-naphthyl)-urethane were calculated by HF and DFT (B3LYP) methods with 6-31G basis set. The theoretical force fields were scaled using the scaled quantum mechanical method of Pulay. Then normal mode analysis of the two vibrational force fields was carried our. The calculated infrared spectra were compared with the experimental results of Zavodov in dilute solutions. The average deviations between the experimental and computed frequencies were 37. 8 and 8.68 cm^-^1 for HF/6-31G and B3LYP/6-31G methods, respectively. In addition, the whole vibrations modes were assigned according to the calculated potential energy distribution and the infrared intensities.

Key words: NAPHTHALENE P, CARBAMIC ACID ESTER P, GEOMETRICAL ISOMERISM, VIBRATIONAL SPECTRUM, NORMAL COORDINATE ANALYSIS

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