DOI

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.

Язык оригиналаанглийский
Страницы (с-по)985-995
Число страниц11
ЖурналMagnetic Resonance in Chemistry
Том60
Номер выпуска10
Дата раннего онлайн-доступа26 июл 2022
DOI
СостояниеОпубликовано - окт 2022

    Предметные области Scopus

  • Химия (все)
  • Материаловедение (все)

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