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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.4226
|2 doi
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|a pubmed24n0830.xml
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|a (DE-627)NLM249245337
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|a (NLM)25998325
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Rusakov, Yury Yu
|e verfasserin
|4 aut
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|a MP2 calculation of (77) Se NMR chemical shifts taking into account relativistic corrections
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 26.08.2015
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|a Date Revised 24.06.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2015 John Wiley & Sons, Ltd.
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|a The main factors affecting the accuracy and computational cost of the Second-order Möller-Plesset perturbation theory (MP2) calculation of (77) Se NMR chemical shifts (methods and basis sets, relativistic corrections, and solvent effects) are addressed with a special emphasis on relativistic effects. For the latter, paramagnetic contribution (390-466 ppm) dominates over diamagnetic term (192-198 ppm) resulting in a total shielding relativistic correction of about 230-260 ppm (some 15% of the total values of selenium absolute shielding constants). Diamagnetic term is practically constant, while paramagnetic contribution spans over 70-80 ppm. In the (77) Se NMR chemical shifts scale, relativistic corrections are about 20-30 ppm (some 5% of the total values of selenium chemical shifts). Solvent effects evaluated within the polarizable continuum solvation model are of the same order of magnitude as relativistic corrections (about 5%). For the practical calculations of (77) Se NMR chemical shifts of the medium-sized organoselenium compounds, the most efficient computational protocols employing relativistic Dyall's basis sets and taking into account relativistic and solvent corrections are suggested. The best result is characterized by a mean absolute error of 17 ppm for the span of (77) Se NMR chemical shifts reaching 2500 ppm resulting in a mean absolute percentage error of 0.7%
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|a Journal Article
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|a 77Se NMR
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|a GIAO-MP2
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|a chemical shift
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|a locally dense basis set
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|a magnetic shielding constant
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|a organoselenium compounds
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4 |
|a relativistic effects
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1 |
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|a Rusakova, Irina L
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Krivdin, Leonid B
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 53(2015), 7 vom: 01. Juli, Seite 485-92
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
1 |
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|g volume:53
|g year:2015
|g number:7
|g day:01
|g month:07
|g pages:485-92
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|u http://dx.doi.org/10.1002/mrc.4226
|3 Volltext
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