3,6-二甲氧基环丙基萘的结构和性质研究

Theoretical Study on the Structure and Properties of3,6-dimethoxyclopropyl Naphthalene

在RHF/6 31G 和B3LYP/6 31G 水平下优化了3,6 二甲氧基环丙基萘(MOCPN)的平均几何构型,用B3LYP/6 31G 方法计算了该化合物的红外光谱,并用GIAO分别在B3LYP/6 31G 、B3LYP/6 311G 和B3LYP/6 311++G 水平对该化合物的核磁共振谱进行了研究;计算结果与实验结果吻合很好.

In this paper, the geometric configuration of the title compound was optimized by RHF and B3LYP methods at the level of 6-31G*. At the same time, the IR spectrum of this compound was calculated by B3LYP method at the level of 6-31G* and its NMR spectrum was studied by B3LYP method at the levels of 6-31G*,6-311G** and 6-311++G** respectively. The results of calculation are essentially consistent with experimental values.