dc.creatorGrimblat, Nicolas
dc.creatorSarotti, Ariel Marcelo
dc.date.accessioned2018-07-19T18:28:00Z
dc.date.accessioned2018-11-06T14:38:31Z
dc.date.available2018-07-19T18:28:00Z
dc.date.available2018-11-06T14:38:31Z
dc.date.created2018-07-19T18:28:00Z
dc.date.issued2016-06
dc.identifierGrimblat, Nicolas; Sarotti, Ariel Marcelo; Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations; Wiley VCH Verlag; Chemistry- A European Journal; 22; 35; 6-2016; 12246-12261
dc.identifier0947-6539
dc.identifierhttp://hdl.handle.net/11336/52674
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1888510
dc.description.abstractThe calculations of NMR properties of molecules using quantum chemical methods have deeply impacted several branches of organic chemistry. They are particularly important in structural or stereochemical assignments of organic compounds, with implications in total synthesis, stereoselective reactions, and natural products chemistry. In studying the evolution of the strategies developed to support (or reject) a structural proposal, it becomes clear that the most effective and accurate ones involve sophisticated procedures to correlate experimental and computational data. Owing to their relatively high mathematical complexity, such calculations (CP3, DP4, ANN-PRA) are often carried out using additional computational resources provided by the authors (such as applets or Excel files). This Minireview will cover the state-of-the-art of these toolboxes in the assignment of organic molecules, including mathematical definitions, updates, and discussion of relevant examples.
dc.languageeng
dc.publisherWiley VCH Verlag
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1002/chem.201601150
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201601150
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectCOMPUTER CHEMISTRY
dc.subjectNMR CALCULATIONS
dc.subjectNMR SPECTROSCOPY
dc.subjectQUANTUM CHEMISTRY
dc.subjectSTRUCTURE ELUCIDATION
dc.titleComputational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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