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dc.date.accessioned 2020-09-15T13:08:14Z
dc.date.available 2020-09-15T13:08:14Z
dc.date.issued 2016-07
dc.identifier.uri http://sedici.unlp.edu.ar/handle/10915/104628
dc.description.abstract 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. en
dc.format.extent 40-42 es
dc.language en es
dc.subject Conformation es
dc.subject Heterocyclic compounds es
dc.subject Hydrogen bond es
dc.subject NBO es
dc.subject Pyrrolidine es
dc.subject Thiadiazole es
dc.title 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] en
dc.type Articulo es
sedici.identifier.uri http://hdl.handle.net/11336/51639 es
sedici.identifier.other http://dx.doi.org/10.1016/j.saa.2016.03.018 es
sedici.identifier.other hdl:11336/51639 es
sedici.identifier.issn 1386-1425 es
sedici.title.subtitle The importance of intramolecular OH ⋯ N hydrogen bonding in the conformational properties of thiadiazol-pyrrolidin-2-ol bearing species en
sedici.creator.person Laurella, Sergio Luis es
sedici.creator.person Erben, Mauricio Federico es
sedici.subject.materias Química es
sedici.description.fulltext true es
mods.originInfo.place Centro de Química Inorgánica es
sedici.subtype Preprint es
sedici.rights.license Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
sedici.rights.uri http://creativecommons.org/licenses/by-nc-sa/4.0/
sedici.description.peerReview peer-review es
sedici.relation.journalTitle Spectrochimica Acta Part A es
sedici.relation.journalVolumeAndIssue vol. 164 es
sedici.relation.isRelatedWith https://www.sciencedirect.com/science/article/abs/pii/S1386142515300330 es


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Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) Excepto donde se diga explícitamente, este item se publica bajo la siguiente licencia Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)