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Issue 5, 2016
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Comment on “A quantitative definition of hypervalency” by M. C. Durrant, Chem. Sci., 2015, 6, 6614

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Abstract

Consideration is given to (electronically) hypervalent increased-valence structures, which possess 2c–1e bonds, fractional 2c–2e bonds, and usually normal 2c–2e bonds. For singlet-spin electron-rich systems, increased-valence structures, with Heitler–London 2c–2e bond wavefunctions, are equivalent to resonance between non-hypervalent Kekulé and Dewar (or singlet diradical) type Lewis structures. Dewar structures are not considered in the Chem. Sci. 2015, 6, 6614 Edge article on hypervalency. Using one-electron delocalizations from lone-pair atomic orbitals into separate bonding molecular orbitals, increased-valence structures for PCl5, O3, SO42−, NO3, N2O4 and SN2 reactions are derived from the Edge-article's Kekulé-type Lewis structures, and compared with the Edge article's hypervalent structures with 2c–2e bonds. It is also shown that Durrant's method to determine the γ parameter for XAY-type systems that possess a symmetrical 3c–4e bonding unit is related to the A-atom charge density.

Graphical abstract: Comment on “A quantitative definition of hypervalency” by M. C. Durrant, Chem. Sci., 2015, 6, 6614

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Article information


Submitted
17 Dec 2015
Accepted
08 Feb 2016
First published
25 Feb 2016

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2016,7, 3443-3447
Article type
Comment

Comment on “A quantitative definition of hypervalency” by M. C. Durrant, Chem. Sci., 2015, 6, 6614

R. D. Harcourt and T. M. Klapötke, Chem. Sci., 2016, 7, 3443
DOI: 10.1039/C5SC04866D

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