【摘要】 用量子化学从头算方法，在4—31G基组水平上对D3h对称性的S3N3-和B3N3H6进行了几何优化计算。由所得结果讨论了分子的成键情况，揭示了缺电子原子B与N形成的环比多电子原子S与N形成的环稳定。从而论证了它们在化学性质上的不同。更多还原

【Abstract】 Ab inition MO calculations were carried out at the 4- 31G basis set level for the geometry optimization of six-membered rings (S2N3-and B3N3H6) Relative stabilities of two rings were compared from the calculation results. It was indicated that Boron-Nitrogenring (in which boron is electron-poor) was more stable than that of sulfur-Nitrogen ring (in which sulfur is electron-rich). It has proved that their chemical properties are difference.更多还原