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Choice of computational protocol for carbon-lithium spin–spin coupling constants 1JCLi. / Karpov, Valerii V.; Antonov, Alexander S.; Tupikina, Elena Yu.

In: Magnetic Resonance in Chemistry, Vol. 60, No. 10, 10.2022, p. 985-995.

Research output: Contribution to journal › Article › peer-review

Harvard

Karpov, VV, Antonov, AS & Tupikina, EY 2022, 'Choice of computational protocol for carbon-lithium spin–spin coupling constants 1JCLi', Magnetic Resonance in Chemistry, vol. 60, no. 10, pp. 985-995. https://doi.org/10.1002/mrc.5299

APA

Karpov, V. V., Antonov, A. S., & Tupikina, E. Y. (2022). Choice of computational protocol for carbon-lithium spin–spin coupling constants 1JCLi. Magnetic Resonance in Chemistry, 60(10), 985-995. https://doi.org/10.1002/mrc.5299

Vancouver

Karpov VV, Antonov AS, Tupikina EY. Choice of computational protocol for carbon-lithium spin–spin coupling constants 1JCLi. Magnetic Resonance in Chemistry. 2022 Oct;60(10):985-995. https://doi.org/10.1002/mrc.5299

Author

Karpov, Valerii V. ; Antonov, Alexander S. ; Tupikina, Elena Yu. / Choice of computational protocol for carbon-lithium spin–spin coupling constants 1JCLi. In: Magnetic Resonance in Chemistry. 2022 ; Vol. 60, No. 10. pp. 985-995.

BibTeX

@article{b855034a7d5c49b7a2e65323bc43f30b,
title = "Choice of computational protocol for carbon-lithium spin–spin coupling constants 1JCLi",
abstract = "In this work, we tested various computational schemes for calculations of 1JCLi 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 1JCLi with an accuracy ±2 Hz are formulated.",
author = "Karpov, {Valerii V.} and Antonov, {Alexander S.} and Tupikina, {Elena Yu}",
note = "Publisher Copyright: {\textcopyright} 2022 John Wiley & Sons Ltd.",
year = "2022",
month = oct,
doi = "10.1002/mrc.5299",
language = "English",
volume = "60",
pages = "985--995",
journal = "Magnetic Resonance in Chemistry",
issn = "0749-1581",
publisher = "Wiley-Blackwell",
number = "10",

}

RIS

TY - JOUR

T1 - Choice of computational protocol for carbon-lithium spin–spin coupling constants 1JCLi

AU - Karpov, Valerii V.

AU - Antonov, Alexander S.

AU - Tupikina, Elena Yu

N1 - Publisher Copyright: © 2022 John Wiley & Sons Ltd.

PY - 2022/10

Y1 - 2022/10

N2 - In this work, we tested various computational schemes for calculations of 1JCLi 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 1JCLi with an accuracy ±2 Hz are formulated.

AB - In this work, we tested various computational schemes for calculations of 1JCLi 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 1JCLi with an accuracy ±2 Hz are formulated.

UR - http://www.scopus.com/inward/record.url?scp=85135534939&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/649e0b0f-9c11-3928-adea-a88e5013009a/

U2 - 10.1002/mrc.5299

DO - 10.1002/mrc.5299

M3 - Article

AN - SCOPUS:85135534939

VL - 60

SP - 985

EP - 995

JO - Magnetic Resonance in Chemistry

JF - Magnetic Resonance in Chemistry

SN - 0749-1581

IS - 10

ER -

ID: 97765556