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dc.contributor.author
Borba, Ana  
dc.contributor.author
Albrecht, Claudia  
dc.contributor.author
Gomez Zavaglia, Andrea  
dc.contributor.author
Suhm, Martin A.  
dc.contributor.author
Fausto, Rui  
dc.date.available
2021-05-03T14:30:14Z  
dc.date.issued
2010-01  
dc.identifier.citation
Borba, Ana; Albrecht, Claudia; Gomez Zavaglia, Andrea; Suhm, Martin A.; Fausto, Rui; Low Temperature Infrared Spectroscopy Study of Pyrazinamide: from the Isolated Monomer to the Stable Low Temperature Crystalline Phase; American Chemical Society; Journal of Physical Chemistry A; 114; 1; 1-2010; 151-161  
dc.identifier.issn
1089-5639  
dc.identifier.uri
http://hdl.handle.net/11336/131247  
dc.description.abstract
A structural and spectroscopic analysis of the anti-tuberculosis drug pyrazinamide (PZA) was carried out. The PZA molecule was predicted theoretically to possess two conformers differing by internal rotation around the C - C(=O) bond, with the E conformer (Cs symmetry point group; N - C - C=O dihedral: 180°) being ca. 30 kJ mol-1 more stable than the Z form (C 1 point group; N - C - C=O dihedral: ca. ± 42°). In consonance with both the large energy difference and low energy barrier between the Z and E conformers, upon isolation in low temperature argon and xenon matrices, only the E form could be observed and characterized spectroscopically. In the argon matrix, this conformer was found to exist in at least three matrix sites, of different stability. In a supersonic jet, besides the monomer (E), the most stable dimer of PZA with two equivalent NH O= hydrogen bonds could also be identified. Its spectrum reveals rapid energy flow out of the excited NH stretching mode mediated by one of the heteroatoms in the ring. Finally, the IR spectra of the amorphous solid resulting from fast cooling of the vapor of the compound (initially in the a crystalline phase) onto the cold substrate of the cryostat (10 K) and of the crystalline phase resulting from warming the amorphous solid were also recorded and interpreted. The obtained crystalline phase was found to be the thermodynamically most stable δ polymorph of PZA.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Pyrazinamide  
dc.subject
Infrared Spectroscopy  
dc.subject.classification
Alimentos y Bebidas  
dc.subject.classification
Otras Ingenierías y Tecnologías  
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS  
dc.title
Low Temperature Infrared Spectroscopy Study of Pyrazinamide: from the Isolated Monomer to the Stable Low Temperature Crystalline Phase  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2021-04-23T13:49:18Z  
dc.identifier.eissn
1520-5215  
dc.journal.volume
114  
dc.journal.number
1  
dc.journal.pagination
151-161  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
New York  
dc.description.fil
Fil: Borba, Ana. Universidad de Coimbra; Portugal  
dc.description.fil
Fil: Albrecht, Claudia. Universität Göttingen; Alemania  
dc.description.fil
Fil: Gomez Zavaglia, Andrea. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Investigación y Desarrollo en Criotecnología de Alimentos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Criotecnología de Alimentos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Criotecnología de Alimentos; Argentina. Universidad de Coimbra; Portugal  
dc.description.fil
Fil: Suhm, Martin A.. Universität Göttingen; Alemania  
dc.description.fil
Fil: Fausto, Rui. Universidad de Coimbra; Portugal  
dc.journal.title
Journal of Physical Chemistry A  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp907466h  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp907466h