Open AccessMolecular‐mechanics calculation on oligomers of tert ‐butyl isocyanide
Author(s) -
Huige Cornelis J. M.,
Hezemans Alfons M. F.,
Nolte Roeland J. M.,
Drenth Wiendelt
Publication year - 1993
Publication title -
recueil des travaux chimiques des pays‐bas
Language(s) - English
Resource type - Journals
ISSN - 0165-0513
DOI - 10.1002/recl.19931120106
Subject(s) - random hexamer , oligomer , molecular mechanics , isocyanide , force field (fiction) , chemistry , computational chemistry , materials science , polymer chemistry , crystallography , molecular dynamics , stereochemistry , physics , quantum mechanics
The consistent force‐field method developed by Niketic and Rasmussen was applied in molecular‐mechanics calculations on the hexamer and hexadecamer of tert ‐butyl isocyanide, [(CH 3 ) 3 C‐N = C < ] n , n = 6 and 16. Due to the limitations of the computer programme, calculations on the latter oligomer required a united atom approximation for the methyl groups. From the results, it is concluded that a compact helical conformation with a backbone torsional angle of 78.6° and 3.76 units per turn is the energetically most favourable state of these oligomers.
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