1, 3-二氟丙烷构象和电子结构的从头算和 密度泛函理论计算

用从头算和密度泛函数理论研究了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。

Ab initio and density functional theoretical calculations on conformations and electronic structures of 1, 3-difluoropropane

The conformations and electronic structures of 1,3 - difluoropropane have been investigated by ab intio and density functional methods. The GG conformer is the most stable, and the AG conformer is the second. The gauche effect is evaluated from electrostatic interaction. The energies by the van der Waals' parameters of MM2 force field seem to be reasonable. The populations of conformations at HF/6 -31G* and HF/6 - 31 + G* * levels are accorded with the experimental results for GG and AG conformers.