Beyond DP4: An Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts

dc.creatorGrimblat, Nicolas
dc.creatorZanardi, Maria Marta
dc.creatorSarotti, Ariel Marcelo
dc.date.accessioned2018-07-17T16:59:03Z
dc.date.accessioned2018-11-06T13:34:49Z
dc.date.available2018-07-17T16:59:03Z
dc.date.available2018-11-06T13:34:49Z
dc.date.created2018-07-17T16:59:03Z
dc.date.issued2015-11
dc.identifierGrimblat, Nicolas; Zanardi, Maria Marta; Sarotti, Ariel Marcelo; Beyond DP4: An Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts; American Chemical Society; Journal of Organic Chemistry; 80; 24; 11-2015; 12526-12534
dc.identifier0022-3263
dc.identifierhttp://hdl.handle.net/11336/52399
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1877087
dc.description.abstractThe DP4 probability is one of the most sophisticated and popular approaches for the stereochemical assignment of organic molecules using GIAO NMR chemical shift calculations when only one set of experimental data is available. In order to improve the performance of the method, we have developed a modified probability (DP4+), whose main differences from the original DP4 are the inclusion of unscaled data and the use of higher levels of theory for the NMR calculation procedure. With these modifications, a significant improvement in the overall performance was achieved, providing accurate and confident results in establishing the stereochemistry of 48 challenging isomeric compounds.
dc.languageeng
dc.publisherAmerican Chemical Society
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.joc.5b02396
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.joc.5b02396
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectDP4
dc.subjectSTEREOCHEMICAL ASSIGNMENT
dc.subjectQUANTUM CHEMISTRY
dc.subjectNMR CALCULATIONS
dc.titleBeyond DP4: An Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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