A GIPAW versus GIAO-ZORA-SO study of 13 C and 15 N CPMAS NMR chemical shifts of aromatic and heterocyclic bromo derivatives.

Authors :: Marín-Luna M
Claramunt RM
López C
Pérez-Torralba M
Sanz D
Reviriego F
Alkorta I
Elguero J
Source :: Solid state nuclear magnetic resonance [Solid State Nucl Magn Reson] 2020 Aug; Vol. 108, pp. 101676. Date of Electronic Publication: 2020 Jun 26.
Publication Year :: 2020
Abstract: Theoretical simulation of NMR parameters in compounds bearing heavy atoms generally requires the application of relativistic corrections. We report herein the theoretical characterization of <superscript>13</superscript> C and <superscript>15</superscript> N CPMAS NMR of known bromo-derivative crystals by using both the GIPAW and the combined GIAO-ZORA-SO approximation methods. Several statistical analyses were performed to compare both approaches, with non-relativistic GIPAW method being more useful to predict the <superscript>13</superscript> C and <superscript>15</superscript> N chemical shifts. The problem of applying GIPAW to crystal structures showing static or dynamic crystalline disorder of the special class resulting in half-protons will be discussed in detail.<br />Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.<br /> (Copyright © 2020 Elsevier Inc. All rights reserved.)

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