DFT calculations of 29Si-NMR chemical shifts in Ru(ii) silyl complexes: Searching for trends and accurate values | Zendy

Amalia I. PobladorBahamonde | Zendy; Romuald Poteau | Zendy; Christophe Raynaud | Zendy; Odile Eisenstein | Zendy

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DFT calculations of 29Si-NMR chemical shifts in Ru(ii) silyl complexes: Searching for trends and accurate values

Author(s) -

Amalia I. PobladorBahamonde,

Romuald Poteau,

Christophe Raynaud,

Odile Eisenstein

Publication year - 2011

Publication title -

dalton transactions

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.98

H-Index - 184

eISSN - 1477-9234

pISSN - 1477-9226

DOI - 10.1039/c1dt11135c

Subject(s) - silylation , chemical shift , natural bond orbital , chemistry , computational chemistry , relativistic quantum chemistry , carbon 13 nmr , spin–orbit interaction , density functional theory , atomic physics , stereochemistry , physics , organic chemistry , condensed matter physics , catalysis

The (29)Si chemical shifts in a series of closely related Ru(II) silyl complexes have been calculated by DFT methods and compared to the experimental values. The factors that lead to possible discrepancies between experimental and calculated values have been identified. It is shown that it is necessary to include the spin-orbit coupling associated with the relativistic effects of the heavy atoms for quantitative agreement with observed chemical shifts but trends are reasonably reproduced when the calculations do not include this correction. An NBO analysis of the NMR contributions from the bonds to Si and the Si core shows the greater importance of the former and a fine tuning originating from the latter.

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