ISSN:
1435-1536
Keywords:
Conformation
;
PCILO-calculations
;
rotation energy profile diagrams
;
polyvinylchloride
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
Abstract The conformational behavior of polyvinylchloride was modeled by calculations of different conformers, rotational barriers, and rotation-energy profile diagrams of some model compounds, such as 1,3-dichloropropane, 1,3,5-trichloropentane, 1,3,5,7-tetrachloroheptane, 2,4-dichloropentane and 2,4,6-trichloropentane using the PCILO-and MM2-methods. These calculations allow some assertions about the conformational behavior of PVC. It was found that already a simple increment system derived from the model molecules is able to describe the conformational behavior of the larger molecules in question. There is a qualitative agreement of PCILO- and MM2-results in respect of the energetic order of the calculated conformers.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00657426
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