In-depth insight into metal–alkene bonding interactions |
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| Institution: | 1. Warsaw University of Technology, Noakowskiego 3, 00-664 Warsaw, Poland;2. National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan;1. Department of Structural Engineering, National Technical University of Athens, 5 Iroon Polytechniou, 15773 Zografou, Athens, Greece;2. Department of Structural and Geotechnical Engineering, Sapienza University of Rome, via Eudossiana 18, 00184 Rome, Italy;3. Department of Civil Engineering and Architecture, Technical University of Bari, via Orabona 4, 70125 Bari, Italy;4. Department of Structural and Geotechnical Engineering, Sapienza University of Rome, via Gramsci 53, 00197 Rome, Italy;5. Department of Civil Engineering and Engineering Mechanics, School of Engineering, University of Arizona, 1209 E. 2nd St., Tucson, AZ 85721, United States |
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| Abstract: | The relative alkene dissociation energies and the structures of Pd(PH3)2(η2-CH2CHX), trans-Pd(PH3)2Cl(η2-CH2CHX)]+, trans-Pd(PH3)Cl2(η2-CH2CHX)], Cp2Zr(PH3)(η2-CH2CHX) and Cp2Zr(CH3)(η2-CH2CHX)]+ (X = CN, Cl, Br, Me, OMe, NMe2) were calculated with the B3LYP density functional theory. We examined the correlations between the partial charges of the coordinated alkenes and the relative alkene dissociation energies. Through these correlations, we have been able to see how the alkene(π)-to-metal(d) donation and metal(d)-to-alkene(π*) back-donation interactions affect the relative alkene dissociation energies. We also examined the calculated structures and found that the Zr(IV) and Pd(II) complexes have a rather asymmetric alkene coordination while the Zr(II) and Pd(0) complexes have an approximately symmetric alkene coordination. The effects of the alkene(π)-to-metal(d) donation and metal(d)-to-alkene(π*) back-donation interactions on the structural features have also been discussed. |
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