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Updated: Sep 3, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Choice of computational protocol for carbon-lithium spin-spin coupling constants 1 JCLi
Valerii V Karpov1, Alexander S Antonov1, Elena Yu Tupikina1
1Institute of Chemistry, St. Petersburg State University, St. Petersburg, Russia.
Abstract:
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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