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In silico investigation of ligand-regulated palladium-catalysed formic acid dehydrative decomposition under acidic conditions

23 September 2021, Version 2
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

In silico investigation of ligand-regulated palladium-catalysed formic acid dehydrative decomposition to carbon monoxide under acidic conditions was conducted. The contribution from the pyridyl group implanted in pytbpx ligand on enhancing the activity of palladium catalyst and the specific role of para-toluenesulfonic acid as the promoter of dehydration were uncovered.

Keywords

formic acid
carbon monoxide
dehydration
palladium
ligand

Supplementary materials

Title
Description
Actions
Title
Supporting Information
Description
Cartesian coordinate of geometry-optimized structures
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Version History

Sep 23, 2021 Version 2

Version Notes

New section "Preliminary survey and prediction of the structure-activity relationship between ligand and PTSA-mediated HCOOH dehydration" has been added.

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The content is available under CC BY NC 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2021-dd56w-v2
D O I: 10.26434/chemrxiv-2021-dd56w-v2 [opens in a new tab]

Funding

National Natural Science Foundation of China
21903049
National Natural Science Foundation of China
21802151

Author’s competing interest statement

The author(s) have declared they have no conflict of interest with regard to this content

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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