Benzanilide: on the crossroads of calorimetry, computations and concepts

• Tipo: Artigo em Revista Científica Internacional
• Data: 2006

Autores

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

Revista

Título: Molecular Physics

Vol. 104 Nº 22-24

Páginas: 2855-2860

ISSN: 0026-8976

Editora: Taylor & Francis

Indexação

ISI Web of Knowledge - 6 Citações

Scopus - 6 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Física

Outras Informações

ID Authenticus: P-004-H64

DOI: 10.1080/00268970600845870

Abstract (EN): The standard (p degrees = 0.1 MPa) molar enthalpy of formation for solid benzanilide was derived from the standard molar enthalpy of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry, and the standard molar enthalpy of sublimation, at T = 298.15 K, measured by Calvet microcalorimetry. From these experiments the standard molar enthalpy of formation of benzanilide in the gaseous phase at T = 298.15K was calculated. In addition density functional theory calculations with the B3LYP functional and a variety of basis sets have been performed for benzanilide and some auxiliary molecules.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 6