K.Radacki K.Radacki at uni-wuerzburg.de
Tue Jan 23 16:12:26 CET 2018

On 18/01/23 1:51 PM, Rodrigo Ascanio Ramirez Tagle wrote:
> In NMR calculations, usually the chemical shifts are reported with
> respect to a reference compound.
> In 1H NMR and 13C NMR, TMS is used as the internal standard and all
> chemical shifts are with respect to TMS, taken as 0 on the delta scale.
> For 11B NMR, the internal standard used is BF3.OEt2 ?
you can't use BF3(Et20) as computational standard. it's a solvated molecule.
Use something reasonable like B2H6 and recalculate it to the
experimental scale (the same is also true for 31P).

Best wishes, Kris

> Best Regards
> Dr. Rodrigo Ramirez Tagle
> Decano Facultad de Ingenieria , Ciencia y Tecnologia
> Vicerrectoria Academica
> Universidad Bernardo O´Higgins
> ------------------------------------------------------------------------

*Dr. Krzysztof Radacki*
Chemical Crystallography 	   
Institute of Inorganic Chemistry
University of Wuerzburg
Am Hubland, 97074 Wuerzburg, Germany 	Phone: +49 931 31-83521
Fax:     +49 931 31-83521-0
K.Radacki at uni-wuerzburg.de <mailto:K.Radacki at uni-wuerzburg.de>

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