Surprises with strain energy and sulpholane (tetrahydrothiophene 1,1-dioxide): a combined experimental and theoretical investigation

• Tipo: Artigo em Revista Científica Internacional
• Data: 2004

Autores

Morais, VMF (Autor) ICBAS; Matos, MAR (Autor) FCUP; Miranda, MS (Autor) Outra; Liebman, JF (Autor) Outra

Revista

Título: Molecular Physics

Vol. 102

Páginas: 525-530

ISSN: 0026-8976

Editora: Taylor & Francis

Indexação

ISI Web of Knowledge - 7 Citações

Scopus - 7 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Física

Outras Informações

ID Authenticus: P-000-B89

DOI: 10.1080/002689710410001671558

Abstract (EN): The standard (pdegrees = 0.1 Mpa) molar enthalpy of formation for liquid sulpholane was derived from the standard molar enthalpy of combustion, in oxygen at T = 298.15 K, measured by rotating bomb combustion calorimetry. The standard molar enthalpy of vaporization, at T = 298.15 K, was measured by Calvet microcalorimetry. The results are: Delta(f)H(m)degrees(l) = -(425.7 +/- 1.7)kJmol(-1;) Delta(1)(g) H(m)degrees = 69.1 +/- 1.4 kJ mol(-1); and Delta(f)H(m)degrees (g) = -(356.6 +/- 2.2)kJmol(-1). Additionally, high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy functional have been performed for sulpholane in order to obtain its geometry, enthalpy of formation in the gaseous phase and strain energy.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 6