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231226s2022 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.5299
|2 doi
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|a eng
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|a Karpov, Valerii V
|e verfasserin
|4 aut
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|a Choice of computational protocol for carbon-lithium spin-spin coupling constants 1 JCLi
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|c 2022
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 09.09.2022
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|a Date Revised 04.01.2023
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2022 John Wiley & Sons Ltd.
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|a In this work, we tested various computational schemes for calculations of 1 JCLi constants with a high accuracy. On the example of six organolithium reagents (phenyllithium monomer and dimer, monomer s-butyllithium, monomers of 1- and 2-lithionaphthalenes, and a methyllithium tetramer), the following aspects are discussed: (i) the role of a model system geometry, (ii) influence of solvent effects, and (iii) the choice of a functional and basis set. Practical recommendations for calculation of 1 JCLi with an accuracy ±2 Hz are formulated
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Solvents
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|a Carbon
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|a Lithium
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1 |
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|a Antonov, Alexander S
|e verfasserin
|4 aut
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|a Tupikina, Elena Yu
|e verfasserin
|4 aut
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|t Magnetic resonance in chemistry : MRC
|d 1985
|g 60(2022), 10 vom: 26. Okt., Seite 985-995
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|x 1097-458X
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|g volume:60
|g year:2022
|g number:10
|g day:26
|g month:10
|g pages:985-995
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|u http://dx.doi.org/10.1002/mrc.5299
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