Premium
Coordination of neighboring CH bond to transition metal center: III. Study on localized molecular orbitals of the binucleate ion [Fe 2 (CH 3 )(CO)(Ph 2 PCH 2 PPh 2 )Cp 2 ] +
Author(s) -
Chen MinBo,
Li Jian,
Xu GuangXian
Publication year - 1989
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19890070406
Subject(s) - chemistry , covalent bond , atomic orbital , ion , metal , transition metal , molecular orbital , crystallography , atom (system on chip) , bond order , bond length , computational chemistry , molecule , crystal structure , electron , physics , catalysis , biochemistry , organic chemistry , quantum mechanics , computer science , embedded system
A localized INDO method was used to calculate the ion [Fe 2 (CH 3 ) (CO) (Ph 2 PCH 2 PPh 2 )‐Cp 2 ] + . Based on the analysis of the localized molecular orbitals (LMO), bond orders and contour maps, it was pointed out that the LMO no. 20 corresponds to the coordination of C(1)—H(1) σ bond to Fe(2) atom. Non occurrence of metal‐metal bond between Fe(1) and Fe(2) atoms was found and the covalence of irons was numerated, which coincides with the value in ref 17.