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

• Type: Article in International Scientific Journal
• Date: 2009

Authors

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

Journal

Title: Journal of Molecular Structure

Vol. 936

Pages: 37-45

ISSN: 0022-2860

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 2 Citations

Scopus - 3 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9