Hydricity Of 3d transition metal complexes from density functional theory: a benchmarking study

Alister Stewart Goodfellow; Michael Buehl

doi:10.3390/molecules26134072

Hydricity Of 3d transition metal complexes from density functional theory: a benchmarking study

Alister Stewart Goodfellow, Michael Buehl^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Article number	4072
Number of pages	13
Journal	Molecules
Volume	26
Issue number	13
DOIs	https://doi.org/10.3390/molecules26134072
Publication status	Published - 3 Jul 2021

Keywords

DFT
3d metal complex
Benchmark
Hydricity

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10.3390/molecules26134072Licence: CC BY

Goodfellow-2021-Hydricity-of-3d-Molecules-26-04072
Copyright © 2021 by the authors. 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/).
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Cite this

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abstract = "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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T1 - Hydricity Of 3d transition metal complexes from density functional theory

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AU - Goodfellow, Alister Stewart

AU - Buehl, Michael

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N2 - 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.

AB - 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.

KW - DFT

KW - 3d metal complex

KW - Benchmark

KW - Hydricity

UR - https://www.mdpi.com/journal/molecules/special_issues/Alexandra_Slawin

U2 - 10.3390/molecules26134072

DO - 10.3390/molecules26134072

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VL - 26

JO - Molecules

JF - Molecules

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Hydricity Of 3d transition metal complexes from density functional theory: a benchmarking study

Abstract

Keywords

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