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Conformational preferences of model aliphatic diamides: Effect of the methyl side group on the polymethylene segment
Author(s) -
Alemán Carlos,
Puiggalí Jordi
Publication year - 2000
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(20000601)9:5<242::aid-mats242>3.0.co;2-r
Subject(s) - acetamide , chemistry , stereochemistry , ab initio , side chain , group (periodic table) , methyl group , diamine , computational chemistry , organic chemistry , polymer
The conformational preferences of N ‐[3‐(acetylamino)‐2‐methyltrimethylene] acetamide and N ‐[5‐(acetylamino)‐( S )‐2‐methylpentamethylene]acetamide were investigated using ab initio computational methods. These are model compounds of a number of substituted nylons‐ m,n containing a methyl side group in the diamine unit. A comparison with the results obtained for their linear analogues have allowed us to determine the influence of the methyl side group on the conformational preferences of aliphatic diamides. Furthermore, the conformations compatible with the electron and X‐ray diffraction data recently obtained for the related substituted nylons‐ m,n were identified.