Synthesis, structural characterization and conformational aspects of thenoylthiocarbamic-O-alkylesters

• Tipo: Artigo em Revista Científica Internacional
• Data: 2009

Autores

Ligia R Gomes (Autor) Outra; John Nicolson Low (Autor) Outra; Antonio Quesada (Autor) Outra; Luis M N B F Santos (Autor) FCUP; Marisa A A Rocha (Autor) Outra; Bernd Schroeder (Autor) Outra

Revista

Título: Journal of Molecular Structure

Vol. 936

Páginas: 37-45

ISSN: 0022-2860

Editora: Elsevier

Indexação

ISI Web of Knowledge - 2 Citações

Scopus - 3 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-003-ECD

DOI: 10.1016/j.molstruc.2009.07.013

Abstract (EN): A set of four N-thenoylthiocarbamic-O-n-alkylesters, where alkylester = propylester, butylester, pentylester and hexylester were structurally characterized in solid state by single crystal X-ray diffractometry. The supramolecular structure for each compound is stabilised by N-H center dot center dot center dot O hydrogen bonds. For each compound gaseous phase ab initio geometry optimizations for several conformations were performed at the B3LYP/6-311++G(d,p) level of theory in order to evaluate and compare the calculated geometry with the experimental molecular crystal geometry as well as to evaluate the energetic difference between several alkyl conformations. The compounds were further analysed by FTIR spectroscopy and the experimental FTIR spectra were compared with the calculated ones at B3LYP/6-311++G(d,p) level of theory. The structural results for the set were further used in the interpretation of the odd and even effect found previously in their thermophysical properties.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 9