Data/hora: 13/06/2024 15:37:21

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