摘要
通过电荷自洽叠代的ＥＨＭＯ量子化学计算，求得Ｆｅ（ＣＯ）５，ＰＸ５（Ｘ＝Ｆ，Ｃｌ）及Ｆｅ（ＣＯ）４Ｈ２分子的键能ＥＡＢ并分析它与键强度的关系，解释了Ｆｅ（ＣＯ）５分子中键长长的Ｆｅ－Ｃ键其键强度反而比键长短的Ｆｅ－Ｃ键强，Ｆｅ（ＣＯ）５和Ｆｅ（ＣＯ）４Ｈ２中Ｃ－Ｏ键键长相等，但键强度又不一样的“反常”
Through the study of the relationship between bond energy and bond strength of Fe(CO)5, Fe(CO)4H2 and PX5(X=F, Cl) molecules, this paper explains the unusual phenomenon that, in the Fe(CO)5, the length of Fe-C bond in axial is shorter than that in plane, but the bond is weaker and in both Fe(CO)5 and Fe(CO)4H2, the bond distances of all C-O bonds are equal, while the bond intensions are different.
关键词
铁
羰基配合物
键能
羰基铁
配合物
iron, complex carbonyl, property of chemical bond, bond energy EAB, strength of bond
