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Simple alkyldisilanes: MM2 and ab initio studies of their structures and barriers to rotation
Author(s) -
Profeta Salvatore,
Unwalla Rayomand J.,
Cartledge Frank K.
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100110
Subject(s) - ab initio , torsion (gastropod) , molecular geometry , computational chemistry , simple (philosophy) , force field (fiction) , energy minimization , potential energy , chemistry , yield (engineering) , ab initio quantum chemistry methods , gaussian orbital , bond length , molecular physics , molecule , atomic physics , crystallography , thermodynamics , physics , quantum mechanics , crystal structure , medicine , philosophy , surgery , organic chemistry , epistemology
For a series of simple alkyldisilanes, 3‐21G (*) full gradient geometry optimizations have been performed to yield both structural and conformational energy data which was suitable for calibrating the MM2 force field for disilanes. We have examined several model structures which yielded sufficient information about the rotational potential around the Si–Si bond to enable us to revise and augment those reported by Frierson. These parameters were questioned by us in the course of MM2 studies of 1,2‐disilacyclobutanes. We report new Si–Si torsion parameters as well as pertinent structural data from 3‐21G(*) geometry optimizations and relative conformational energies derived from Møller‐Plesset (MP2/MP3) calculations at the 6‐31(*)/3‐21G(*) level. The new parameters were applied to the 1,2‐dimethyl‐1,2‐disilacyclohexane system and those results are also reported.