INVESTIGADORES
ERBEN Mauricio Federico
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]
Autor/es:
LAURELLA, SERGIO; ERBEN, MAURICIO FEDERICO
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 are based on the computed molecular structure for a rather unusual conformer. Here, after a careful analysis of the conformational space of MTPN, the most stable conformation was determined for the molecule isolated in a vacuum, which results to be 21.9 kJ/mol more stable than the conformer reported previously. Our study also includes the closely related species 1-(5-trifluoromethyl- [1,3,4]thiadiazol-2-yl)-pyrrolidin-2-ol (FMTPN). An intramolecular 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.
