摘要
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、振动谐性力场和红外光谱进行了研究，使用Pulay标度法对HF/6-31G**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.与红外频率实验值相比较，HF方法和DFT(B3LYP)方法的误差分别为37.8 cm-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.
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 out. 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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2001年第3期332-338,共7页
Acta Chimica Sinica
基金
国家自然科学基金，高等学校博士学科点专项科研项目，四川省青年科技基金
关键词
N-萘基氨基甲酸甲酯
HF方法
DFT(B3LYP)方法
振动光谱
几何构型
methyl - N - (1-naphthyl) - urethane
HF method
DFT(B3LYP) method
vibrational spectra
vibrational harmonic force field
normal coordinate analysis
