The Influence of a Presence of a Heavy Atom on C-13 Shielding Constants in Organomercury Compounds and Halogen Derivatives

Artur Wodyński , Adam Gryff-Keller , Magdalena Pecul


13C nuclear magnetic resonance shielding constants have been calculated by means of density functional theory (DFT) for several organomercury compounds and halogen derivatives of aliphatic and aromatic compounds. Relativistic effects have been included through the four-component Dirac–Kohn–Sham (DKS) method, two-component Zeroth Order Regular Approximation (ZORA) DFT, and DFT with scalar effective core potentials (ECPs). The relative shieldings have been analyzed in terms of the position of carbon atoms with respect to the heavy atom and their hybridization. The results have been compared with the experimental values, some newly measured and some found in the literature. The main aim of the calculations has been to evaluate the magnitude of heavy atom effects on the 13C shielding constants and to check what are the relative contributions of scalar relativistic effects and spin–orbit coupling. Another object has been to compare the DKS and ZORA results and to check how the approximate method of accounting for the heavy-atom-on-light-atom (HALA) relativistic effect by means of scalar effective core potentials on heavy atoms performs in comparison with the more rigorous two- and four-component treatment.
Author Artur Wodyński
Artur Wodyński,,
, Adam Gryff-Keller (FC / DOC)
Adam Gryff-Keller,,
- Department Of Organic Chemistry
, Magdalena Pecul
Magdalena Pecul,,
Journal seriesJournal of Chemical Theory and Computation, ISSN 1549-9618
Issue year2013
Publication size in sheets0.5
Languageen angielski
ct300921f.pdf 843.29 KB
Score (nominal)40
ScoreMinisterial score = 40.0, 28-11-2017, ArticleFromJournal
Ministerial score (2013-2016) = 40.0, 28-11-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2013 = 5.31 (2) - 2013=6.205 (5)
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