A Computational Foray into the Formation and Reactivity of Metallabenzenes
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https://figshare.com/articles/dataset/A_Computational_Foray_into_the_Formation_and_Reactivity_of_Metallabenzenes/3324151
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资源简介：
Various metallabenzene complexes, analogues of benzene where one CH unit has been replaced
by an organometallic fragment, have been reported in the literature.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.
创建时间：
2004-09-22
