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用从头算和密度泛函理论研究了1,3-二氟丙烷的构象和电子结构.在计算的各种理论水平下,GG构象是最稳定构象,AG构象次之.利用分子力场的非键作用定量化旁式效应,由MM2力场的非键参数计算的结果较为合理.对于GG和AG构象,在HF/6-31G和HF/6-31+G水平预测的构象分布与实验值接近.
The conformational and electronic structures of 1,3-difluoropropane have been studied by ab initio and density functional theory. At various theoretical levels, the GG conformation is the most stable conformation, followed by the AG conformation. Key effect, the result calculated by the non-key parameters of MM2 force field is reasonable.For the conformations of GG and AG, the predicted conformational distribution at the level of HF / 6-31G and HF / 6-31 + G are in agreement with the experimental values Close to