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Organometallic molecular modelling – the computational chemistry of metallocenes: a review
Author(s) -
Fey Natalie
Publication year - 1999
Publication title -
journal of chemical technology and biotechnology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.64
H-Index - 117
eISSN - 1097-4660
pISSN - 0268-2575
DOI - 10.1002/(sici)1097-4660(199909)74:9<852::aid-jctb131>3.0.co;2-t
Subject(s) - organometallic chemistry , computational chemistry , ferrocene , chemistry , metallocene , ab initio , density functional theory , molecular mechanics , representation (politics) , group 2 organometallic chemistry , ring (chemistry) , molecular model , molecule , organic chemistry , molecular dynamics , crystal structure , electrode , politics , political science , law , electrochemistry , polymerization , polymer
The application of ab initio , density functional theory and molecular mechanical methods to the modelling of metallocenes, particularly ferrocene, is reviewed. Approaches to the representation of the metal‐ring π‐bonding in molecular mechanics and the quality of computed results from ab initio and density functional theory serve to illustrate the utility of modelling studies in organometallic chemistry. © 1999 Society of Chemical Industry