Theoretical calculation of the heat of formation of fulvene

Comparison of the different theoretical results. Experimental value is 53.5 kcal mol −1. Value for this work is 51.17 kcal mol −1. The experimental value for the heat of formation of fulvene is 53.6 or 53.5 kcal mol −1 depending on the source. However, no theoretical calculation seems to reproduce t...

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Bibliographic Details
Published in:Chemical physics letters 2008-02, Vol.452 (1), p.29-32
Main Authors: Lories, Xavier, Vandooren, Jacques, Peeters, Daniel
Format: Article
Language:English
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Summary:Comparison of the different theoretical results. Experimental value is 53.5 kcal mol −1. Value for this work is 51.17 kcal mol −1. The experimental value for the heat of formation of fulvene is 53.6 or 53.5 kcal mol −1 depending on the source. However, no theoretical calculation seems to reproduce that value. In this work, we deduce the heat of formation of fulvene from high-level ab initio calculations. The analysis of our results compared to similar theoretical calculations and experiments data leads to suggest a heat of formation of 51.17 ± 0.37 kcal mol −1, which remains lower than the experimental value.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2007.12.033