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- Title
Quantum-chemical calculations of NMR chemical shifts of organic molecules: VI. Accuracy of DFT calculations of Si chemical shifts of four-coordinate silicon compounds.
- Authors
Chernyshev, K.; Krivdin, L.
- Abstract
Systematic analysis of factors affecting the accuracy of DFT calculations of Si NMR chemical shifts in four-coordinate silicon compounds showed that the best agreement with the experimental values is attained using B1PW91 and PBE0 functionals in combination with the TZP basis set. In calculations of Si chemical shifts by quantum-chemical methods particular attention should be given to the contribution of relativistic spin-orbit interaction and conformational equilibrium.
- Subjects
DISCRETE Fourier transforms; CHEMICAL shift (Nuclear magnetic resonance); ORGANOSILICON compounds; EXPERIMENTS; SPIN-orbit interactions; EQUILIBRIUM; METHYLSILANE
- Publication
Russian Journal of Organic Chemistry, 2012, Vol 48, Issue 12, p1518
- ISSN
1070-4280
- Publication type
Article
- DOI
10.1134/S1070428012120044