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Ab initio calculation of the electronic structure and geometry of Ni(CH 3 ) 2
Author(s) -
Johansen Helge,
Roos Björn
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080817
Subject(s) - ab initio , bond length , molecular geometry , nickel , sigma bond , chemistry , atom (system on chip) , ab initio quantum chemistry methods , computational chemistry , carbon atom , carbon fibers , electronic structure , crystallography , bond strength , metal , transition metal , materials science , chemical bond , molecule , ring (chemistry) , crystal structure , organic chemistry , composite number , computer science , adhesive , layer (electronics) , embedded system , composite material , catalysis
Ab initio MO‐SCF‐LCAO calculations have been carried out for the high‐ and low‐spin configurations of the Ni(CH 3 ) 2 complex. The nickel‐to‐carbon bond length, the bond angle at the nickel atom, and the bond strength have been investigated, and it has been concluded that transition metal‐to‐carbon sigma bonds are energetically strong but labile.