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

23 September 2021, Version 2
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

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Description
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Supporting Information
Description
Cartesian coordinate of geometry-optimized structures
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