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The important role of the phosphorus lone pair in phosphole aromaticity

✍ Scribed by D. B. Chesnut; L. D. Quin

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
134 KB
Volume
18
Category
Article
ISSN
1042-7163

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✦ Synopsis

Abstract

Calculations on phosphole systems using the G3MP2B3 model chemistry show that the phosphorus lone pair is critical to the system's aromaticity. Protonation of the lone pair results in antiaromatic molecules as measured by homomolecular homodesmotic reactions. Attempts to separate out effects of hyperconjugation on the butadiene portion of the system are unsuccessful with current practices. Because these hyperconjugation effects will tend to cancel each other in the phosphole systems, analyses using the unmodified homomolecular homodesmotic reactions are considered reasonable measures of their aromaticity. Β© 2007 Wiley Periodicals, Inc. Heteroatom Chem 18:754–758, 2007; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20364

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