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

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.

Metadata

Item Type:	Article
Authors/Creators:	Goodfellow, A.S. https://orcid.org/0000-0002-0064-5007 Bühl, M.
Copyright, Publisher and Additional Information:	© 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/).
Keywords:	DFT; 3d metal complex; benchmark; hydricity
Dates:	Accepted: 30 June 2021 Published (online): 3 July 2021 Published: 3 July 2021
Institution:	The University of Leeds
Academic Units:	The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds)
Depositing User:	Symplectic Publications
Date Deposited:	07 Apr 2025 14:21
Last Modified:	07 Apr 2025 14:21
Status:	Published
Publisher:	MDPI
Identification Number:	10.3390/molecules26134072
Related URLs:	Author Dataset
Open Archives Initiative ID (OAI ID):	oai:eprints.whiterose.ac.uk:225195

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

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

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