Abstract
Benzene forms a binuclear chromium carbonyl derivative (η6-C6H6)2Cr2(μ-CO)3, shown by X-ray crystallography to have a very short CrCr distance, suggesting the formal triple bond required to give each chromium atom the favored 18-electron configuration. We now describe theoretical studies on the entire series of binuclear benzene chromium carbonyls (C6H6)2Cr2(CO)n (n=5,4,3,2,1). The predicted Cr–Cr distances in the lowest energy singlet structures determined by the BP86 method decrease monotonically as carbonyl groups are lost starting from 2.95Å in (C6H6)2Cr2(CO)5 to 1.95Å in (C6H6)2Cr2(CO) corresponding to a steady increase in the formal bond order from one to five. This increase in formal Cr–Cr bond order is also supported by a monotonic increase in the Wiberg bond indices ranging from 0.29 for the single bond in (C6H6)2Cr2(CO)5 to ∼2 for the formal quintuple bond in (C6H6)2Cr2(CO).
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