MOLECULAR-MECHANICS CALCULATION ON OLIGOMERS OF TERT-BUTYL ISOCYANIDE

被引：0

作者：

HUIGE, CJM ^{[1
]}

HEZEMANS, AMF ^{[1
]}

NOLTE, RJM ^{[1
]}

DRENTH, W ^{[1
]}

机构：

[1] UNIV UTRECHT,DEPT ORGAN CHEM,UTRECHT,NETHERLANDS

来源：

RECUEIL DES TRAVAUX CHIMIQUES DES PAYS-BAS-JOURNAL OF THE ROYAL NETHERLANDS CHEMICAL SOCIETY | 1993年 / 112卷 / 01期

关键词：

ATROPISOMERISM; HELICAL POLYMERS; POLY(IMINOMETHYLENES);

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：33 / 37

页数：5

共 11 条

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