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dc.contributor.author
Sarotti, Ariel Marcelo  
dc.contributor.author
Pellegrinet, Silvina Carla  
dc.date.available
2020-06-23T21:15:59Z  
dc.date.issued
2012-07  
dc.identifier.citation
Sarotti, Ariel Marcelo; Pellegrinet, Silvina Carla; Application of the multi-standard methodology for calculating 1H NMR chemical shifts; American Chemical Society; Journal of Organic Chemistry; 77; 14; 7-2012; 6059-6065  
dc.identifier.issn
0022-3263  
dc.identifier.uri
http://hdl.handle.net/11336/108051  
dc.description.abstract
Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 organic compounds at 72 di fferent levels of theory using the multi-standard approach (MSTD) previously developed for 13C NMR. This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict 1H NMR chemical shifts efficiently at different levels of theory.  
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
COMPUTATIONAL CHEMISTRY  
dc.subject
GIAO  
dc.subject
1H NMR CALCULATIONS  
dc.subject
MULTI-STANDARD APPROACH  
dc.subject.classification
Química Orgánica  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Application of the multi-standard methodology for calculating 1H NMR chemical shifts  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2020-04-23T21:41:51Z  
dc.identifier.eissn
1520-6904  
dc.journal.volume
77  
dc.journal.number
14  
dc.journal.pagination
6059-6065  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Washington DC  
dc.description.fil
Fil: Sarotti, Ariel Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina  
dc.description.fil
Fil: Pellegrinet, Silvina Carla. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina  
dc.journal.title
Journal of Organic Chemistry  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jo3008447  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1021/jo3008447  

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