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dc.contributor.author
Zanardi, Maria Marta  
dc.contributor.author
Sarotti, Ariel Marcelo  
dc.date.available
2022-01-24T19:34:21Z  
dc.date.issued
2021-06  
dc.identifier.citation
Zanardi, Maria Marta; Sarotti, Ariel Marcelo; Sensitivity Analysis of DP4+ with the Probability Distribution Terms: Development of a Universal and Customizable Method; American Chemical Society; Journal of Organic Chemistry; 86; 12; 6-2021; 8544-8548  
dc.identifier.issn
0022-3263  
dc.identifier.uri
http://hdl.handle.net/11336/150561  
dc.description.abstract
DP4+ is a popular tool for structural elucidation using GIAO NMR calculations. The method was built with 16 statistical parameters [μ,σ,ν], which depend on the level of theory. Herein, we deeply analyzed the sensitivity of DP4+ when using improper [μ,σ,ν] sets, a common situation found in the literature. The results led us to develop a customizable DP4+ methodology that allows preliminary calculations at any desired level of theory using a small set of training molecules.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/restrictedAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
COMPUTATIONAL CHEMISTRY  
dc.subject
GIAO NMR  
dc.subject
STRUCTURAL ELUCIDATION  
dc.subject
DP4+  
dc.subject.classification
Química Orgánica  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Sensitivity Analysis of DP4+ with the Probability Distribution Terms: Development of a Universal and Customizable Method  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2021-12-03T21:34:08Z  
dc.journal.volume
86  
dc.journal.number
12  
dc.journal.pagination
8544-8548  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Washington D. C.  
dc.description.fil
Fil: Zanardi, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario; Argentina. Universidad Catolica de Rosario; Argentina  
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.journal.title
Journal of Organic Chemistry  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.joc.1c00987  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1021/acs.joc.1c00987  

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