ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
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On thermal dehydrochlorination of model compounds for poly(vinyl chloride). V. Frequency factor calculations

P. Kovařík, L. Valko, and A. Gatial

Department of Physical Chemistry, Slovak Technical University, 812 37 Bratislava


Abstract: The statistical thermodn. method was used to calc. activation entropies and det. frequency factors (A) for thermal dehydrochlorination of 49 alkyl and alkenyl chlorides, many of which are model substances of PVC [9002-86-2]. The entropic contributions of stretching and bending vibrations, restricted internal rotations, and torsional vibrations were detd. The degeneration of the reaction pathway was also taken into account. The calcns. were carried out on the assumption that the investigated reactions follow the monomol. mechanism through a 4-centric, planar and a polar activated complex. The calcd. frequency factors were statistically averaged and compared with exptl. lit. values. There was a good agreement of the measured and calcd. frequency factors; the differences between these values varied in the interval Δ log (A/s-1) = ± 0.5.

Full paper in Portable Document Format: 365a611.pdf


Chemical Papers 36 (5) 611–626 (1982)

Monday, April 19, 2021

SCImago Journal Rank 2019
XXVIII. International Conference on Coordination and Bioinorganic Chemistry
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