Quantum Chemical Study of Thermal Dehydrochlorination of Poly(vinyl chloride) Containing Aldehyde Groups

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Title:Quantum Chemical Study of Thermal Dehydrochlorination of Poly(vinyl chloride) Containing Aldehyde Groups
Creators:
Burda, Jaroslav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 60, 8, pp. 1310-1315

Abstract

<p>Thermal dehydrochlorination of syndiotactic oligomeric models of PVC with aldehyde groups is studied using semiempirical quantum chemical methods AM1 and MNDO. The possibility of both radical and ionic mechanism of HCl elimination is examined. From the results it follows that the homolytic detachment of chlorine from the carbon in β-position to the aldehyde group is preferred, followed by hydrogen splitting off. Hydrogen atom detachment from the carbon in α-position to the aldehyde group as the first step is found energetically less convenient. The dehydrochlorination of aldehyde-containing PVC model, especially of the first molecule from the chain, is remarkably easier in comparison with regular PVC model. However, the energetical preference is smaller for further HCl splitting off and, from the kinetic point of view, this process seems to be slower. The influence of the aldehyde group inductive effect on the driving force potential m(Ca-Cw) is apparent from the partial charge distributions.

Title:Quantum Chemical Study of Thermal Dehydrochlorination of Poly(vinyl chloride) Containing Aldehyde Groups
Creators:
Burda, Jaroslav
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:60
Number:8
Page Range:pp. 1310-1315
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19951310UNSPECIFIED
ID Code:828
Item Type:Article
Deposited On:06 Feb 2009 17:04
Last Modified:06 Feb 2009 16:04

Citation

Burda, Jaroslav (1995) Quantum Chemical Study of Thermal Dehydrochlorination of Poly(vinyl chloride) Containing Aldehyde Groups. Collection of Czechoslovak Chemical Communications, 60 (8). pp. 1310-1315. ISSN 0010-0765

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