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000607360 0247_ $$2arXiv$$aarXiv:2107.13858
000607360 0247_ $$2datacite_doi$$a10.3204/PUBDB-2024-01849
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000607360 088__ $$2arXiv$$aarXiv:2107.13858
000607360 1001_ $$0P:(DE-HGF)0$$aKilaj, Ardita$$b0
000607360 245__ $$aConformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions
000607360 260__ $$c2021
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000607360 520__ $$aDiels-Alder cycloadditions are efficient routes for the synthesis of cyclic organic compounds. There has been a long-standing discussion whether these reactions proceed via stepwise or concerted mechanisms. Here, we adopt a new experimental approach to explore the mechanistic details of the model polar cycloaddition of 2,3-dibromo-1,3-butadiene with propene ions by probing its conformational specificities in the entrance channel under single-collision conditions in the gas phase. Combining a conformationally controlled molecular beam with trapped ions, we find that both conformers of the diene, gauche and s-trans, are reactive with capture-limited reaction rates. Aided by quantum-chemical and quantum-capture calculations, this finding is rationalised by a simultaneous competition of concerted and stepwise reaction pathways, revealing an interesting mechanistic borderline case.
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000607360 536__ $$0G:(DE-HGF)2018_Ex-Net-0002-Phase2-3$$aEx-Net-0002-Phase2-3 - Advanced Imaging of Matter: Structure, Dynamics and Control on the Atomic Scale - AIM (2018_Ex-Net-0002-Phase2-3)$$c2018_Ex-Net-0002-Phase2-3$$x2
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000607360 7001_ $$0P:(DE-H253)PIP1084960$$aWang, Jia$$b1$$udesy
000607360 7001_ $$0P:(DE-HGF)0$$aStraňák, Patrik$$b2
000607360 7001_ $$0P:(DE-HGF)0$$aSchwilk, Max$$b3
000607360 7001_ $$0P:(DE-HGF)0$$aRivero, Uxía$$b4
000607360 7001_ $$0P:(DE-HGF)0$$aXu, Lei$$b5
000607360 7001_ $$0P:(DE-HGF)0$$avon Lilienfeld, O. Anatole$$b6
000607360 7001_ $$0P:(DE-H253)PIP1012175$$aKüpper, Jochen$$b7$$eCorresponding author
000607360 7001_ $$00000-0002-8376-0579$$aWillitsch, Stefan$$b8$$eCorresponding author
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