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Chlorosilanes: Development and application of MM2 force field parameters
Author(s) -
Cho Soo Gyeong,
Unwalla Rayomand J.,
Cartledge Frank K.,
Profeta Salvatore
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.540100606
Subject(s) - dipole , ab initio , force field (fiction) , moment (physics) , field (mathematics) , bond length , molecular geometry , computational chemistry , chemistry , bond dipole moment , ab initio quantum chemistry methods , molecular physics , atomic physics , transition dipole moment , molecule , physics , classical mechanics , quantum mechanics , mathematics , organic chemistry , pure mathematics
The geometries, relative conformational energies, and dipole moments of mono and polychlorosilanes have been calculated using ab initio molecular orbital (MO) theory. Calculations at the HF/3–21G(*) level, with the exception of dipole moments, give reasonable agreement with experimental data. A new MM2 force field for chlorosilanes, which includes terms for bond length shortening and bond angle compression due to the attachment of electronegative Cl atoms, has been developed on the basis of experimental and ab initio results. The new force field is generally successful in predicting structural parameters, but is unable to reproduce the dipole moments of several model systems. While dipole moment predictions are not the authors' main interest, this failure defines a shortcoming in the MM2 method. The new parameters have been applied to problems in the prediction of stereochemistries of cyclic systems, and compared with experimental results where data are available.