Thermodynamically sick molecules: searching for defective experimental enthalpies of formation values using empirical and quantum chemistry methods

Autor:	Rui C. Santos, Tânia Santos de Almeida, José A. Martinho Simões, Filipe Agapito, Rui M. Borges dos Santos
Rok vydání:	2013
Předmět:	Computational chemistry Chemistry Molecule Physical and Theoretical Chemistry Standard enthalpy change of formation Condensed Matter Physics Quantum chemistry Curing (chemistry) Standard enthalpy of formation Gas phase
Zdroj:	Structural Chemistry. 24:2017-2026
ISSN:	1572-9001 1040-0400
DOI:	10.1007/s11224-013-0294-1
Popis:	A revised parameterization of the extended Laidler bond additivity method and quantum chemistry calculations were independently used to assess the standard molar enthalpies of formation of 20 non-polycyclic hydrocarbons in the gas phase. The detected discrepancies between predicted and experimental values are discussed, illustrating how this methodology can be useful in curing thermochemical data.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d1d422454e98a09a7c76d7f67e2117d7 https://doi.org/10.1007/s11224-013-0294-1 Zobrazit plný text záznamu Full text from SpringerLink