Computational Organometallic Chemistry with Force Fields
نویسندگان
چکیده
This chapter discusses molecular mechanics (MM)-based approaches to investigate organometallic complexes. In particular, ligand field MM (LFMM), “Sum of Interactions Between Fragments Ab Initio” (SIBFA), and VALBOND with its extension to VALBOND-TRANS are presented in some detail. Two particular applications of VALBOND-TRANS to an Ir(III) and a Pt(II) complex are presented. Possible future extensions, including the study of chemical reactions and polarization effects, are briefly discussed at the end.
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