摘要
用ab initio能量梯度法优化了3个单体分子和2个络合物,即SOF_2,NH_2,CH_3NH_2和NH_3-SOF_2(I)CH_3NH_2-SOF_2(II)的平衡几何构型。对于SOF分子,分别用STO-3G,STO-3G~*,3-21G和3-21G^+(S原子加极化函数6个d进行优化,发现在该分子中硫的3d轨道参与了成键,同时,我们仅用两种含d轨道的基组,即STO-3G~*和3-21G^+得到络合物(I)和络合物(II)的平衡构型和能量性质。比较不同基组的结果可以着出,3-21G^+所得结构参数和能量性质较为合理,根据3-21G^+进行计算,络合物(I)的结合能为29.2kJ/mol,而络合物(II)为31.6kJ/mol,即络合物(II)略比络合物(I)稳定。在这两个络合物形成时都有电荷迁移。
All of geometries of the title complexes are optimized by the energy gradient technique based on ab initio SCh-MO.The geometries of thioyl fluoride (SOF_2) is optimized by using STO-3G, STO-3G~*, 3-21G and 3-21G^+ (S+6d) respectively, and it is realized that the 3d orbitals of sulfur atom in this molecule are involved in bonding. The structural parameters of com- plex SOF_2-NH_3 (I) and SOF_2-CH_3NH_2 (II) are obtained only with STO-3G~* and 3-21G^+. Compared with different basis sets, the geometries and energetics of 3-21G^+ are more reasonable. From the 3-21G^+ results, it can be found that the binding energy of complex(I) is 29.2kJ/mol, while that of complex(II) 31. 6kJ/mol.
出处
《北京师范大学学报（自然科学版）》
CAS
1988年第4期76-80,共5页
Journal of Beijing Normal University(Natural Science)
基金
国家自然科学基金
关键词
分子络合物
SOF2
结合能
电荷迁移
thionyl fluoride, molecular complex, binding energy, charge transfer.
