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• W2324303572 abstract "Quantum chemistry calculations are used to provide insight into the cycloaddition of two dialkyne chains in initially monocyclic organoplatinum dimers of the type (PtX2)2(μ-R2PC4PR2)2, where X = Cl or Me and R = Ph or Me. Previous experimental studies showed that the cycloaddition occurs with {X, R} = {Cl, Ph} but not {Me, Ph}. Two concerted pericyclic paths, a D2h-symmetry double-[π4s+π4s] “Hückel path” and a D2-symmetry double-[π4s+π4a] “Möbius path”, were explored via orbital energy correlation diagrams (OECDs) computed using a singly occupied molecular orbital technique developed earlier. In accord with pericyclic reaction theory, the 16e– rearrangement is forbidden along the D2h Hückel path; four electrons would need to change their orbital symmetries. The D2 Möbius path, afforded by the natural twist in the reactant structure which allows the desired Möbius orbital connectivity for a 4n rearrangement, is concluded to be a borderline forbidden pathway. This Möbius path creates avoided crossings in the OECD, which allows consistent orbital populations throughout the reaction, but it does not cause a change in intended orbital correlation, and the predicted activation barrier is rather high (∼50 kcal mol–1). The avoided crossings show strong coupling, but a clear HOMO–LUMO gap for the reaction is not produced. A stepwise path is also presented, with evidence of its diradical character." @default.
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• W2324303572 date "2011-04-28" @default.
• W2324303572 modified "2023-09-27" @default.
• W2324303572 title "Supra–Supra, Supra–Antara, and Stepwise-Diradical Pathways for an Observed 16-Electron Double-[4 + 4] Cycloaddition within Metal-Templated Dialkyne Dimers (PtX2)2(μ-R2PCCCCPR2)2" @default.
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• W2324303572 doi "https://doi.org/10.1021/jp110918z" @default.
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