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dc.contributor.author
Torday, László L.  
dc.contributor.author
Penke, Botond  
dc.contributor.author
Zamarbide, Graciela Nidia  
dc.contributor.author
Enriz, Ricardo Daniel  
dc.contributor.author
Papp, Julius Gy  
dc.date.available
2021-06-25T19:35:39Z  
dc.date.issued
2000-08-25  
dc.identifier.citation
Torday, László L.; Penke, Botond; Zamarbide, Graciela Nidia; Enriz, Ricardo Daniel; Papp, Julius Gy; An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study; Elsevier Science; Journal of Molecular Structure Theochem; 528; 1-3; 25-8-2000; 307-317  
dc.identifier.issn
0166-1280  
dc.identifier.uri
http://hdl.handle.net/11336/134970  
dc.description.abstract
Ab initio conformational analysis has been carried out on 3-mercapto-propanamide, (R)- and (S)-2-methyl-3-mercaptopropanamide as well as their S-deprotonated conjugate basis. They were carried out at the HF/3-21G level of theory. The topology of the conformational potential energy surfaces and hypersurfaces have been analysed.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
(R)- AND (S)-2-METHYL-3-MERCAPTO-PROPANAMIDE  
dc.subject
3-MERCAPTO-PROPANAMIDE  
dc.subject
S-DEPROTONATED CONJUGATE BASIS  
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2021-02-17T20:11:46Z  
dc.journal.volume
528  
dc.journal.number
1-3  
dc.journal.pagination
307-317  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Torday, László L.. Albert Szent-Györgyi Medical University; Hungría  
dc.description.fil
Fil: Penke, Botond. Albert Szent-Györgyi Medical University; Hungría  
dc.description.fil
Fil: Zamarbide, Graciela Nidia. Universidad Nacional de San Luis; Argentina  
dc.description.fil
Fil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina  
dc.description.fil
Fil: Papp, Julius Gy. Albert Szent-Györgyi Medical University; Hungría  
dc.journal.title
Journal of Molecular Structure Theochem  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128000003171  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/S0166-1280(00)00317-1  

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