The platinum-olefin binding energy in series of (PH3)2Pt(olefin) complexes - a theoretical study |
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| Authors: | David Karhánek Petr Kačer Marek Kuzma Jana Šplíchalová Libor Červený |
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| Affiliation: | (1) Department of Organic Technology, Institute of Chemical Technology, ICT Prague, Technická 5, 166 28 Prague 6, Czech Republic;(2) Institute of Microbiology, Academy of Sciences of the Czech Republic, Vídeňská 1083, 142 20 Prague 4, Czech Republic |
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| Abstract: | Theoretical investigation of Pt(0)-olefin organometallic complexes containing tertiary phosphine ligands was focused on the strength of platinum-olefin electronic interaction. DFT theoretical study of electronic effects in a substantial number of ethylene derivatives was evaluated in terms of the Pt-olefin binding energy using MP2 correlation theory. Organometallics bearing coordinated olefins with general formula (R1R2C = CR3R4)Pt(PH3)2 [R = various substituents] had been selected, including olefins containing both electron-donor substituents as well as electron-withdrawing groups. The stability of the corresponding complexes increases with a strengthening electron-withdrawal ability of the olefin substituents.  Figure Representation of (CH2 = CHR)Pt(PPh3)2 and the stability chart |
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| Keywords: | Binding energy DFT Molecular modeling Platinum complexes |
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