Experimental and DFT Studies on the Identity Exchange Reactions between Phenyl Chalcogen Iranium Ions and Alkenes-Reference-Cited by-同舟云学术

Experimental and DFT Studies on the Identity Exchange Reactions between Phenyl Chalcogen Iranium Ions and Alkenes

Published:2019-09-12 Issue:38 Volume:123 Page:8200-8207
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Brydon Samuel C.¹^ORCID,Ren Zhonghua²,da Silva Gabriel²^ORCID,Lim S. Fern¹,Khairallah George N.¹³,Rathjen Michael J.¹,White Jonathan M.¹^ORCID,O’Hair Richard A. J.¹^ORCID

Affiliation:

1. School of Chemistry and Bio21 Institute, The University of Melbourne, Parkville, Victoria 3010, Australia

2. Chemical and Biomolecular Engineering, The University of Melbourne, Parkville, Victoria 3010, Australia

3. Accurate Mass Scientific Pty Ltd., P.O. Box 92, Keilor VIC 3036, Australia

Funder

Australian Research Council

University of Melbourne

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b06004

Reference57 articles.

1. On the Theory of Electron‐Transfer Reactions. VI. Unified Treatment for Homogeneous and Electrode Reactions

2. Intervalence-Transfer Absorption. Part 2. Theoretical Considerations and Spectroscopic Data

3. A reviewer has correctly pointed out that the reactions examined in this study are not strictly identity exchange reactions as defined by IUPAC (https://goldbook.iupac.org/terms/view/I02940, accessed 15 August 2019) since the reactants and products are not chemically identical. However, to be observable via mass spectrometry some level of isotope differentiation is required, and such experiments have been previously referred to as identity reactions in the literature (see for example refs (8) and (10) below). The DFT calculations reported here do support negligible thermodynamic differences between the detectable reactant and product ions, making these types of experimental studies a good way of testing the intrinsic barriers of these reactions.

4. Some historical background on the double-well potential model

5. The gas phase displacement reaction of chloride ion with methyl chloride as a function of kinetic energy

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