DOI: 10.14469/hpc/13058 Metadata

Created: 2023-08-15 08:25

Last modified: 2024-06-06 09:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Siwoo Lee
Co-author: D. Christopher Braddock

Description

Gaussian 16 calculations of transition states for Swern Oxidation. To locate data for kinetic isotope calculations, use a search query of the following type: https://commons.datacite.org/?query=media.media_type:chemical/x-gaussian-log+AND+media.media_type:text/plain+AND+(titles.title:*Exo*+OR+titles.title:*Endo*)

Members

DOI	Description
10.14469/hpc/13108	Mechanism of the Swern oxidation: replicating the original G03 calculations
10.14469/hpc/13107	Mechanism of the Swern oxidation: Models including Me3N/Me3NH+Cl(-)
10.14469/hpc/13154	Mechanism of the Swern oxidation: Transition state kinetic isotope effect calculations for system with explicit solvent chloroform molecules
10.14469/hpc/13109	Mechanism of the Swern oxidation: calculations at the Def2-QZVPP level
10.14469/hpc/13327	Mechanism of the Swern oxidation: Kinetic isotope effects for novel substituents
10.14469/hpc/13106	Mechanism of the Swern oxidation: Associated transition states for K1-k4 vs K0 vs Kinv (Scheme 1)
10.14469/hpc/13370	FAIR Table: Calculated isotope effects for the SWERN oxidation
10.14469/hpc/13057	Mechanism of the Swern oxidation: Transition state kinetic isotope effect calculations
10.14469/hpc/13337	Mechanism of the Swern oxidation: Conformational analysis of reactants 2 and 3

Associated DOIs

Current dataset ...	DOI	Description
References	10.1021/jo101636w	Mechanism of the Swern oxidation: significant deviations from transition state theory
References	10.1039/D3DD00246B	Research article in Digital Discovery
References	10.5281/zenodo.6831009	patonlab/Kinisot: v2.0.1
References	10.5281/zenodo.6831009	KINISOT. A basic program to calculate kinetic isotope effects using normal coordinate analysis of transition state and reactants.

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