Theoretical Study of Thermal Dehydrochlorination of Poly(vinyl chloride) Initiated by Tertiary Chlorine Groupings

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Title:Theoretical Study of Thermal Dehydrochlorination of Poly(vinyl chloride) Initiated by Tertiary Chlorine Groupings
Creators:
Burda, Jaroslav
Lukáš, Rudolf
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 60, 8, pp. 1303-1309

Abstract

<p>Thermal dehydrochlorination of syndiotactic poly(vinyl chloride) sequences initiated by structural defects possessing chlorine atoms bound on tertiary carbon atoms (branched structures) was theoretically studied on the low-molecular-weight models using the semiempirical quantum chemical methods MNDO and AM1. The results are compared with those obtained previously by studying the dehydrochlorination in syndiotactic sequences without defects. It was found that elimination of the first HCl molecule is much easier in the branched structure. However, this effect fast decreases with dehydrochlorination continuing along the chain due to its distinct localization in the closest vicinity of tertiary carbon atom. A detailed evaluation of possible radical and ionic intermediates revealed that for ionic mechanism of dehydrochlorination the effect of branching is perceptible slightly longer.

Title:Theoretical Study of Thermal Dehydrochlorination of Poly(vinyl chloride) Initiated by Tertiary Chlorine Groupings
Creators:
Burda, Jaroslav
Lukáš, Rudolf
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. 1303-1309
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19951303UNSPECIFIED
ID Code:827
Item Type:Article
Deposited On:06 Feb 2009 17:04
Last Modified:06 Feb 2009 16:04

Citation

Burda, Jaroslav; Lukáš, Rudolf (1995) Theoretical Study of Thermal Dehydrochlorination of Poly(vinyl chloride) Initiated by Tertiary Chlorine Groupings. Collection of Czechoslovak Chemical Communications, 60 (8). pp. 1303-1309. ISSN 0010-0765

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