Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study-Reference-Cited by-同舟云学术

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

Published:2021-07-03 Issue:13 Volume:26 Page:4072
ISSN:1420-3049
Container-title:Molecules
language:en
Short-container-title:Molecules

Author:

Goodfellow Alister S.^ORCID,Bühl Michael^ORCID

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.

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

Link

https://www.mdpi.com/1420-3049/26/13/4072/pdf

Reference86 articles.

1. Organometallic Homogeneous Catalysis—Quo vadis?

2. Recent advances in homogeneous borrowing hydrogen catalysis using earth-abundant first row transition metals

3. Recent Advances of Manganese Catalysis for Organic Synthesis

4. Homogeneous Catalysis by Cobalt and Manganese Pincer Complexes

5. Homogeneous catalysis for the production of low-volume, high-value chemicals from biomass

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