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Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies

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Suárez, Dimas, Rayón, Víctor M., Díaz, Natalia, Valdés, Haydée·2011·The Journal of Physical Chemistry A

DOI 10.1021/jp205101z

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Abstract

A set of benchmark results for the geometries, binding energies, and protonation affinities of 24 complexes of small organic ligands with Ca(II) is provided. The chosen level of theory is CCSD(T)/CBS obtained by means of a composite procedure. The performance of four density functionals, namely, PW91, PBE, B3LYP, and TPSS and several Pople-type basis sets, namely, 6-31G(d), 6-31+G(d), 6-31+G(2d,p) and 6-311+G(d) have been assessed. Additionally, the nature of the metal ligand bonding has been analyzed by means of the Symmetry Adapted Perturbation Theory (SAPT). We have found that the B3LYP hybrid functional, in conjunction with either the polarized double-ζ 6-31+G(2d,p) or the triple-ζ 6-311+G(d) basis sets, yields the closest results compared to the benchmark data. The SAPT analysis stresses the importance of induction effects in the binding of these complexes and suggests that consideration of classical electrostatic contributions alone may not be reliable enough for the prediction of relative binding energies for Ca(II) complexes.

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Authors: Suárez, D., Rayón, V. M., Díaz, N., & Valdés, H.
Affiliations: Universidad de Oviedo (ES)
Universidad de Valladolid (ES)
Corresponding author: Valdés, Haydée
ORCID: Suárez, Dimas
Rayón, Víctor M.
Díaz, Natalia
Valdés, Haydée
Venue: The Journal of Physical Chemistry A
Publisher: American Chemical Society (ACS)
Published: 2011-09-28
Volume: 115
Issue: 41
Pages: 11331-11343
ISSN: 1089-5639 (ISSN-L)
1520-5215
DOI: 10.1021/jp205101z
OpenAlex: W2321454992
Cited by: 11
References: 75
Citations by year: 2026: 2 · 2024: 1 · 2019: 3 · 2017: 1 · 2014: 3 · 2013: 1
FWCI: 0.69
Type: journal article
Language: en
Open access: green
hdl.handle.net
Licence: cc-by-nc-nd
Locations: The Journal of Physical Chemistry A (publishedVersion)
PubMed (publishedVersion)
Consultation of the Doctoral Thesis Database (TESEO) (Ministerio de Educación, Cultura y Deporte) (submittedVersion, cc-by-nc-nd)
Funders: Ministerio de Economía y Competitividad
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Physical Sciences › Chemistry › Organic Chemistry › Physical Organic Chemistry and Reaction Kinetics
Keywords: calcium(II) complexes, metal-ligand binding, density functional benchmarking, B3LYP, CCSD(T)/CBS, basis set effects, binding energy, symmetry-adapted perturbation theory, induction effects, electrostatic interactions, organic ligands
MeSH terms: Calcium, Hydroxides, Organometallic Compounds, Quantum Theory, Thermodynamics, Water

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Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies

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