TY - JOUR
T1 - Evaluation of experimental alkali metal ion–ligand noncovalent bond strengths with DLPNO-CCSD(T) method
AU - Maity, Bholanath
AU - Minenkov, Yury
AU - Cavallo, Luigi
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia. Y.M. gratefully acknowledges support from the Government of the Russian Federation (Agreement No. 074-02-2018-286).
The authors declare no competing financial interest.
PY - 2019/7/2
Y1 - 2019/7/2
N2 - 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 ∆H0 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
AB - 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 ∆H0 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
UR - http://hdl.handle.net/10754/656168
UR - http://aip.scitation.org/doi/10.1063/1.5099580
UR - http://www.scopus.com/inward/record.url?scp=85068462801&partnerID=8YFLogxK
U2 - 10.1063/1.5099580
DO - 10.1063/1.5099580
M3 - Article
C2 - 31272183
SN - 0021-9606
VL - 151
SP - 014301
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
IS - 1
ER -