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Theoretical study of cyclopropene and its C3H4isomers

✍ Scribed by Sigrid D. Peyerimhoff; Robert J. Buenker

Book ID: 104791541
Publisher: Springer
Year: 1969
Tongue: English
Weight: 803 KB
Volume: 14
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00527112

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## Abstract Quantum Monte Carlo and a series of other ab initio as well as density functional theory calculations were performed for the enthalpy of formation of C~4~H~3~ and C~4~H~5~ radicals. The computed Δ~f~H~298~^0^ values, in kcal/mol, are 126.0 for __n__‐C~4~H~3~, 119.4 for __i__‐C~4~H~3~, 8