Research output: Contribution to journal › Article › peer-review
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.
Original language | English |
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Pages (from-to) | 985-995 |
Number of pages | 11 |
Journal | Magnetic Resonance in Chemistry |
Volume | 60 |
Issue number | 10 |
Early online date | 26 Jul 2022 |
DOIs | |
State | Published - Oct 2022 |
ID: 97765556