ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The structure of an isolated, infinite polyoxymethylene chain has been investigated with the aid of the ab initio crystal orbital method applying a basis set of double-zeta quality. Restricting the primitive unit cell to a single CH2O group, conformational potential curves as a function of the torsional angle have been evaluated. Only a single minimum closely corresponding to an all-gauche structure was detected. The all-trans conformation is a maximum on the energy curve for simultaneous rotation around C—O single bonds. Detailed geometry optimization in the vicinity of the all-gauche conformation led to the following structure: rCO = rOC = 1.425 Å, rCH = 1.072 Å, ∠HCH = 111.7°, ∠OCO = 110.9°, ∠COC = 115.1°, and τOCOC = 70.75°. The computed torsional angle τOCOC lies midway between the hexagonal (78.2°) and the orthorhombic (63.5°) modification of solid polyoxymethylene.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540050104
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