摘要
分别在B3LYP 6 31G 、B3LYP 6 311++G 水平下 ,研究了 19,19 二氢 1,10 二甲氧基环丙基萘的稳定几何构型 ,并在B3LYP 6 31G 水平下进行了集居数分析 ,以及振动光谱分析 .根据计算可知 ,分子中所有原子 (除氧甲基和C(19)上的氢外 )均处于同一平面 .分别在B3LYP 6 31G 、B3LYP 6 311G 、B3LYP 6 311++G 水平下用GIAO方法计算了标题化合物的核磁共振谱 ,其结果与实验值符合较好 .
The geometry of 19,19-dihydrogen-1,10-dimethoxy-cyclopropyl-naphthalene has been optimized at the B3LYP/6-31G **, B3LYP/6-311++G **levels. At the B3LYP/6-31G ** level, the IR spectrum and the population analysis have been calculated. According to the results, the skeleton of the titled compound is coplanar and the molecule has a conjugative effect. At B3LYP/6-31G *,B3LYP/6-311G **,B3LYP/6-311++G ** levels, NMR spectra of the titled compound have been calculated by GIAO method. The calculated results are in good agreement with the experimental data. On this basis, we have studied the effect on NMR spectra of all atoms of the compounds when the methoxyl of the title compound is substituted by amino and chloride.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
2002年第3期291-294,共4页
Journal of Sichuan Normal University（Natural Science）
基金
国家自然科学基金资助项目 ( 2 48740 2 7)
南开大学元素有机化学国家重点实验室开放基金资助项目
