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

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

в: Magnetic Resonance in Chemistry, Том 60, № 10, 10.2022, стр. 985-995.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

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

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