| Ruling out any electrophilicity equalization principle. | |
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MedLine Citation:
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PMID: 21699180 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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Two gas-phase electrophilicity indices, ω(1) and ω(2), introduced by Parr, von Szentpály, and Liu are tested with respect to the recently proposed "principle of electrophilicity equalization." Although electronegativity is equalized in many cases, there is no functioning "hardness equalization principle" nor are the electrophilicity indices principally equalized during molecule formation: they cannot be generally expressed as the mean of the corresponding atomic indices. For large metal clusters and [n]fullerenes, both electrophilicity indices increase proportional to n(1/3) and n(1/2), respectively, as the hardness values converge to zero. Two "principles" are shown to be obsolete: the "geometric mean principle for hardness equalization" and the "principle of electrophilicity equalization", with the latter somewhat relying on the former. An appeal is made to exercise careful judgment before proposing and publishing new structural principles. |
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Authors:
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László von Szentpály |
Publication Detail:
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Type: Journal Article Date: 2011-07-08 |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: 115 ISSN: 1520-5215 ISO Abbreviation: J Phys Chem A Publication Date: 2011 Aug |
Date Detail:
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Created Date: 2011-07-28 Completed Date: 2011-12-01 Revised Date: 2012-02-15 |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: United States |
Other Details:
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Languages: eng Pagination: 8528-31 Citation Subset: - |
Copyright Information:
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© 2011 American Chemical Society |
Affiliation:
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Institut für Theoretische Chemie, Universität Stuttgart, Pfafffenwaldring 55, D 70569 Stuttgart, Germany. lszentpaly@yahoo.com |
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| Comments/Corrections | |
Comment In:
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J Phys Chem A. 2012 Jan 12;116(1):790-1; discussion 792-5
[PMID:
22191801
]
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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