Theoretical calculation of the heat of formation of fulvene
(2008) Chemical Physics Letters — Vol. 452, n° 1-3, p. 29-32 (2008)
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- 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. (c) 2007 Elsevier B.V. All rights reserved.
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Lories, X., Vandooren, J., & Peeters, D. (2008). Theoretical calculation of the heat of formation of fulvene. Chemical Physics Letters, 452(1-3), 29-32. https://doi.org/10.1016/j.cplett.2007.12.033 (Original work published 2008)