Abstract
A previous theoretical study on Cp2Re2Bn–2Hn–2 (Cp = η5-C5H5; n = 8–12) led not only to the experimentally known oblatocloso structures having rhenium atoms in approximately antipodal positions as the lowest energy structures but also to intriguing higher energy closo deltahedral structures having short Re–Re distances, suggesting polyhedral surface rhenium–rhenium bonds. In order to make the latter structures the lowest energy structures, similar theoretical methods have now been used to study the related pentalene derivatives PnRe2Bn–2Hn–2 (Pn = η5:η5-C8H6), in which the pentalene ligand forces the two rhenium atoms close together for multiple bonding. The lowest energy such structures are based on the most spherical closo deltahedra having short Re–Re quadruple-bond distances of 2.21–2.26 A and Wiberg bond indices (WBIs) of 2.1–2.3. These suggest formal quadruple bonds in the deltahedral surface related to the Re–Re quadruple bond in the long-known Re2Cl82– dianion. Other higher energy PnRe2Bn–2Hn–2 st...
Published Version
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