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Design and application of a molecular mechanics force field for alkyl iodides including an electrostatic polarization model
Author(s) -
Carballeira L.,
Pereiras A. J.,
Rios M. A.
Publication year - 1990
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.540110606
Subject(s) - force field (fiction) , dipole , alkyl , molecular mechanics , computational chemistry , field (mathematics) , polarization (electrochemistry) , chemistry , moment (physics) , atomic charge , potential energy , molecule , classical mechanics , physics , molecular dynamics , organic chemistry , quantum mechanics , mathematics , pure mathematics
We describe a force field extending Boyd and Kesner's molecule mechanics treatment of alkyl chlorides, fluorides and bromides to alkyl iodides: accordingly, as well as parameters for the potential energy of bond stretching and bending and for interactions between nonbonded atoms, the field includes parameters taking into account permanent and induced C‐I dipoles, whose values have been estimated by fitting the model to experimental dipole moment data. The results of applying this force field to 22 organic iodides comprising several substitution series are reported, and the structural and energy trends in the various series are discussed. These results agree satisfactorily with available experimental data and with those obtained by A. Y. Meyer using a different kind of force field.