Data/hora: 03/06/2024 01:31:00

Provedor de dados: | 17
País: | United Kingdom
Título: | A G4MP2 theoretical study on the gas phase enthalpies of formation for various polycyclic aromatic hydrocarbons (PAHs) and other C~10~ through C~20~ unsaturated hydrocarbons
Autores: | Sierra Rayne; Kaya Forest.
Data: | 2011-09-22
Ano: | 2011
Palavras-chave: | Chemistry.
Resumo: | Gas phase enthalpies of formation at 298.15 and 1 atm (&amp;#x394;~f~H~(g),298K~) were calculated using the atomization approach at the G4MP2 composite method level of theory for 86 polyaromatic hydrocarbons (PAHs) and other C~10~ through C~20~ unsaturated hydrocarbons. Where available, good agreement with prior experimental data and/or high level theoretical estimates was obtained. Linear regressions between semiempirical MNDO, MNDO-d, AM1, PM3, RM1, and PM6 estimated &amp;#x394;~f~H~(g),298K~ and the corresponding G4MP2 values were employed to obtain G4MP2 corrected semiempirical &amp;#x394;~f~H~(g),298K~ for a suite of 156 C~11~ through C~42~ unsaturated hydrocarbons and PAHs.
Tipo: | Manuscript

Identificador:

http://precedings.nature.com/documents/6450/version/1

oai:nature.com:10.1038/npre.2011.6450.1

http://dx.doi.org/10.1038/npre.2011.6450.1

Fonte: | Nature Precedings
Fonte: | Creative Commons Attribution 3.0 License