MOLECULAR-MECHANICS CALCULATION ON OLIGOMERS OF TERT-BUTYL ISOCYANIDE

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, [(CH3)3C-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-degrees and 3.76 units per turn is the energetically most favourable state of these oligomers.