Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study

A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three first-row TM hydride complexes. Geometries were found to be produced sufficiently accurately with RI-BP86-D3(PCM)/def2-SVP and further single-p...

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Autores principales: Goodfellow, Alister S., Bühl, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8271472/
https://www.ncbi.nlm.nih.gov/pubmed/34279412
http://dx.doi.org/10.3390/molecules26134072
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author Goodfellow, Alister S.
Bühl, Michael
author_facet Goodfellow, Alister S.
Bühl, Michael
author_sort Goodfellow, Alister S.
collection PubMed
description A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three first-row TM hydride complexes. Geometries were found to be produced sufficiently accurately with RI-BP86-D3(PCM)/def2-SVP and further single-point calculations with PBE0-D3(PCM)/def2-TZVP were found to reproduce the experimental hydricity accurately, with a mean absolute deviation of 1.4 kcal/mol for the complexes studied.
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spelling pubmed-82714722021-07-11 Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study Goodfellow, Alister S. Bühl, Michael Molecules Article A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three first-row TM hydride complexes. Geometries were found to be produced sufficiently accurately with RI-BP86-D3(PCM)/def2-SVP and further single-point calculations with PBE0-D3(PCM)/def2-TZVP were found to reproduce the experimental hydricity accurately, with a mean absolute deviation of 1.4 kcal/mol for the complexes studied. MDPI 2021-07-03 /pmc/articles/PMC8271472/ /pubmed/34279412 http://dx.doi.org/10.3390/molecules26134072 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Goodfellow, Alister S.
Bühl, Michael
Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study
title Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study
title_full Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study
title_fullStr Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study
title_full_unstemmed Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study
title_short Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study
title_sort hydricity of 3d transition metal complexes from density functional theory: a benchmarking study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8271472/
https://www.ncbi.nlm.nih.gov/pubmed/34279412
http://dx.doi.org/10.3390/molecules26134072
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