Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems

Harle, J. and Cafiero, M. ORCID: https://orcid.org/0000-0002-4895-1783 (2025) Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems. Journal of Physical Chemistry B, 129 (20). pp. 4879-4894. ISSN 1520-6106 doi: 10.1021/acs.jpcb.4c08356

Abstract/Summary

Approximate complete basis set CCSD(T), MP2 and HF calculations are performed for thirty-two catechol-containing complexes. These complexes, which include metal-coordination, hydrogen-bonding, pi-stacking, and other, weaker interactions, are representative of the types of non-covalent interactions that catechols undergo when binding to proteins in the body, such as in the biosynthesis of dopamine. The catechols studied include the neutral catechol and dinitrocatechol molecules, as well as the charged dopamine and DOPAC molecules. Calculations with twenty-one density functional theory methods with triple and quadruple-zeta basis sets are evaluated against the CCSD(T) benchmarks to ascertain their accuracy. It is found that MN15, M06-2X-D3, wB97XD, wB97M-V and CAM-B3LYP-D3 provide good accuracy when compared with CCSD(T)/CBS calculations for these systems and may be used for the study of relevant biological systems. The local DPLNO CCSD(T) method is also evaluated against the CCSD(T)/CBS energies for a subset of the complexes and found to agree within 1-3%, with a maximum difference of 0.26 Ha.

Item Type	Article
URI	https://centaur.reading.ac.uk/id/eprint/122669
Identification Number/DOI	10.1021/acs.jpcb.4c08356
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Publisher	American Chemical Society
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