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

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.

Magn. Reson. Chem. 2022, 60, 985–995