A computational foray into the formation and reactivity of metallabenzenes

Mark A. Iron; André C.B. Lucassen; Hagai Cohen; Milko E. Van Der Boom; Jan M.L. Martin

doi:10.1021/ja047125e

A computational foray into the formation and reactivity of metallabenzenes

Mark A. Iron, André C.B. Lucassen, Hagai Cohen, Milko E. Van Der Boom, Jan M.L. Martin

Weizmann Institute of Science, Israel

Research output: Contribution to journal › Article

120 Citations (Scopus)

Abstract

Various metallabenzene complexes, analogues of benzene where one CH unit has been replaced by an organometallic fragment, have been reported in the literature. A detailed theoretical investigation on the chemistry of these complexes is presented here. This includes an evaluation of their aromaticity, the mechanisms of formation of osmium, iridium, and platinum metallabenzene complexes, and one intriguing aspect of their chemistry, the formation of cyclopentadienyl (Cp) complexes. X-ray photoelectron spectroscopy (XPS) measurements on two osmabenzene examples are also presented. In addition, diffuse functions for use with the SDD and SDB-cc-pVDZ basis set-RECP combinations are presented for the transition metals.

Original language	English
Pages (from-to)	11699-11710
Number of pages	12
Journal	Journal of the American Chemical Society
Volume	126
Issue number	37
DOIs	https://doi.org/10.1021/ja047125e
Publication status	Published - Sep 22 2004

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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Iron, M. A., Lucassen, A. C. B., Cohen, H., Van Der Boom, M. E., & Martin, J. M. L. (2004). A computational foray into the formation and reactivity of metallabenzenes. Journal of the American Chemical Society, 126(37), 11699-11710. https://doi.org/10.1021/ja047125e

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