| SOF_2与NH_3,CH_3NH_2分子络合物的从头计算研究 |
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| 引用本文： | 方德彩,傅孝愿. SOF_2与NH_3,CH_3NH_2分子络合物的从头计算研究[J]. 北京师范大学学报(自然科学版), 1988, 0(4) |
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| 作者姓名： | 方德彩 傅孝愿 |
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| 作者单位： | 北京师范大学化学系，北京师范大学化学系 |
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| 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。
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| 关 键 词： | 分子络合物 SOF_2 结合能 电荷迁移 |
AB INITIO STUDIES ON THE MOLECULAR COMPLEXES BETWEEN SOF_2 AND NH_3 OR CH_2NH_2 |
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| Fang Decai Fu Xiaoyuan. AB INITIO STUDIES ON THE MOLECULAR COMPLEXES BETWEEN SOF_2 AND NH_3 OR CH_2NH_2[J]. Journal of Beijing Normal University(Natural Science), 1988, 0(4) |
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| Authors: | Fang Decai Fu Xiaoyuan |
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| Affiliation: | Department of Chemistry |
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| Abstract: | 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. |
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| Keywords: | thionyl fluoride molecular complex binding energy charge transfer. |
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