Evaluation of experimental alkali metal ion-ligand noncovalent bond strengths with DLPNO-CCSD(T) method

B. Maity, Y. Minenkov, L. Cavallo
Journal of chemical physics, volume 151, issue 1, Article number 014301, (2019)

Evaluation of experimental alkali metal ion-ligand noncovalent bond strengths with DLPNO-CCSD(T) method

Keywords

Organic and inorganic ligands

Abstract

We applied the domain based local pair natural orbital coupled cluster approach with single, double, and perturbative triple excitations, DLPNO-CCSD(T), to rationalize more than 130 experimental bond dissociation enthalpies collected in the work of Rodgers and Armentrout [Chem. Rev. 116, 5642–5687 (2016)] and involving alkali metal cations and versatile neutral organic and inorganic ligands ranging from common solvents to amino acids. In general, a remarkable agreement has been obtained between predicted and experimental alkali metal ion–ligand noncovalent bond strengths, highlighting a high degree of reliability of data assembled by Rodgers and Armentrout. In the case of some inconsistent experimental data given for some species, we pointed to a number for which best agreement with DLPNO-CCSD(T) calculations has been achieved. In addition, we refined a couple of ΔH0 for which DLPNO-CCSD(T) values turned out to be significantly different from their experimental counterparts. We suggest an application of the DLPNO-CCSD(T) to derive the reference values to train/validate force field and neural network methods to be further applied in molecular dynamic simulations to unravel the mechanisms in biological systems and alkali metal ion batteries.

Code

DOI: 10.1063/1.5099580

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