CEQUINOR 05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Comment on ''Structural and vibrational studies on 1-(5-Methyl-[1,3,4]thiadiazol-2-yl)-pyrolidin-2-ol'' [Spectrochimica Acta Part A, 152 (2016) 252-261]. The importance of intramolecular OH***N hydrogen bonding in the conformational properties of thiadiaz
Autor/es:
ERBEN, MAURICIO; LAURELLA SERGIO
Revista:
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Lugar: Amsterdam; Año: 2016 vol. 164 p. 40 - 42
ISSN:
1386-1425
Resumen:
The title paper [1] reports a study on the spectroscopic and physicochemical properties of 1-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol (MTPN) based on experimental and theoretical data. The latter ones arebased on the computed molecular structure for a rather unusual conformer. Here, after a careful analysis of theconformational space of MTPN, the most stable conformation was determined for the molecule isolated in avacuum, which results to be 21.9 kJ/mol more stable than the conformer reported previously. Our study alsoincludes the closely related species 1-(5-trifluoromethyl- [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol (FMTPN). Anintramolecular OH⋯N hydrogen bond determines the conformational behavior of the [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol group as demonstrated by Natural Bond Orbital population analysis.
