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A Molecular Orbital Approach to Conformational Study of the Polyisocyanates
Author(s) -
Alemán Carlos,
Green Mark M.
Publication year - 2001
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20010201)10:2<100::aid-mats100>3.0.co;2-9
Subject(s) - fragment molecular orbital , molecular orbital , computational chemistry , molecular dynamics , chemistry , materials science , statistical physics , physics , organic chemistry , molecule
A conformational study of poly(alkyl isocyanates) with both non‐chiral and chiral side groups (R) is presented. For this purpose the conformational preferences of model compounds CH 3 —(CONR) m —CH 3 , where m is the number of monomers, were investigated by means of quantum mechanical methods. The influence of the number of monomers and the side chain conformation on the relative stability of the different helical minima has been systematically studied. Finally, the influence of the solvent chloroform has been examined by using a self‐consistent reaction‐field. The results provide a detailed picture of the modulation exerted by these factors on the helical preferences of these compounds.