NDLI: Calculations of $^{29}$Si NMR shifts of organylsilanes by DFT taking into account solvent effects and relativistic corrections

Content Provider	Springer Nature Link
Author	Fedorov, S. V. Rusakov, Yu. Yu. Krivdin, L. B.
Copyright Year	2015
Abstract	The accuracy of calculations of the $^{29}$Si NMR chemical shifts of organylsilanes with different hybridization of C atoms in the substituents at the Si atom (sp$^{3}$, sp$^{2}$, and sp) was analyzed on the basis of the effective calculation scheme in terms of the density functional theory using the KT3 functional in combination with the ?-polarization consistent basis set pcS-3. Taking into account the influence of the medium in terms of the supermolecular solvate model and relativistic effects based on the full four-component Dirac scheme made it possible to achieve the extremely high accuracy of calculations of $^{29}$Si NMR chemical shifts of organylsilanes: 1 ppm for a span of 100 ppm. The contributions of solvent, relativistic, and vibrational corrections for the $^{29}$Si NMR chemical shifts are 3, 1, and 1 ppm, respectively, and taking them into account noticeably improves the agreement of calculation results with experiment. The relativistic shielding contribution to the absolute shielding constant of the Si atom is 12—13 ppm on the average, i.e., to ca. 3% in the relative expression.
Starting Page	551
Ending Page	557
Page Count	7
File Format	PDF
ISSN	10665285
Journal	Russian Chemical Bulletin
Volume Number	64
Issue Number	3
e-ISSN	15739171
Language	English
Publisher	Springer US
Publisher Date	2015-11-19
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	$^{29}$Si NMR spectroscopy DFT/GIAO/KT3/pcS-3 solvent effect supermolecular solvate model chemical shift absolute shielding constant vibrational corrections relativistic effects organosilicon compounds Chemistry/Food Science Organic Chemistry Inorganic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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