A computational study on the thermochemistry of methylbenzo- and methyldibenzothiophenes

• Tipo: Artigo em Livro de Atas de Conferência Internacional
• Data: 2010

Autores

Vera L S Freitas (Autor) Outra; Maria D M C R Ribeiro da Silva (Autor) FCUP; Jose R B Gomes (Autor) Outra

Ata de Conferência Internacional

Título: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Páginas: 20-25

9th National Meeting of Physical Chemistry

Aveiro, PORTUGAL, JUN 15-16, 2009

Indexação

ISI Web of Knowledge - 17 Citações

Scopus - 15 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-003-7CN

DOI: 10.1016/j.theochem.2009.09.030

Abstract (EN): The standard molar enthalpies of formation, at T = 298.15 K, of all possible single methylated derivatives of benzothiophene and dibenzothiophene were calculated by means of the G3(MP2)//B3LYP approach employing several different working reactions (homodesmotic and atomization). The most stable compounds are the 7-methylbenzothiophene and 4-methyldibenzothiophene while the least stable are the 5-methylbenzothiophene and 1-methyldibenzothiophene compounds. Calculated enthalpic increments for the reactions of methylation are in the range -29.5 and - 39.1 kJ mol(-1).

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 6