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

• Type: Article in International Scientific Journal
• Date: 2004

Authors

Morais, VMF (Author) ICBAS; Matos, MAR (Author) FCUP; Miranda, MS (Author) Other; Liebman, JF (Author) Other

Journal

Title: Molecular Physics

Vol. 102

Pages: 525-530

ISSN: 0026-8976

Publisher: Taylor & Francis

Indexing

ISI Web of Knowledge - 7 Citations

Scopus - 7 Citations

Scientific classification

FOS: Natural sciences > Physical sciences

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6