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Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings

We present ab-initio calculations of secondary isotope effects on NMR chemical shieldings. The change of the NMR chemical shift of a certain nucleus that is observed if another nucleus is replaced by a different isotope can be calculated by computing vibrational corrections on the NMR parameters usi...

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Detalles Bibliográficos
Autores principales:	Böhm, Karl-Heinz, Banert, Klaus, Auer, Alexander A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2014
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6271661/ https://www.ncbi.nlm.nih.gov/pubmed/24762967 http://dx.doi.org/10.3390/molecules19045301

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