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采用INDO方法计算了{Fe[P(OMe)_3]_3(C_8H_(13))}~+的简化离子[Fe(PH_3)_3(C_8H_(13))]~+,将正则分子轨道用Edmiston-Ruedenberg定域化方法变换为定域分子轨道,结果表明:在对应C_1-H_(1A)键的定域分子轨道中,明显包含有铁原子轨道成分(7.8％),Fe-H_(1A)和Fe—C_1键级分别为0.190和0.302。指出C_1-H_(1A)键是以一对成键σ电子配位到铁原子上的。C_8H_(13)环以包含三个碳原子的η~4—共轭体系与铁原子相互作用。铁以二价(d~6-Fe(Ⅱ)的形式存在于该离子中。C_1-H_(1A)键的配位满足了文献[15]提出的Fe(Ⅱ)的共价12价。
The simplified ion [Fe (PH_3) _3 (C_8H_ (13))] + of {Fe [P (OMe) _3] _3 (C_8H_ (13))} ~ + was calculated by INDO method. The Edmiston- Ruedenberg localization transform into localized molecular orbital. The results show that iron atoms orbitals (7.8%), Fe-H 1A (1A) and Fe-C_1 bond level was 0.190 and 0.302 respectively. It is pointed out that C_1-H_ (1A) bonds to the iron atom with a pair of bonds σ. The C_8H_ (13) ring interacts with iron atoms in an η ~ 4 -conjugated system containing three carbon atoms. Iron exists in the form of divalent (d ~ 6-Fe (Ⅱ). The coordination of C_1-H_ (1A) bonds satisfies the covalent 12-valent Fe (Ⅱ) proposed in [15].