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Working Group Progress Report State-of-the-art synthetic, spectroscopic and theoretical methods

PhoSciNet CM0802. Prof. Dr. László Nyulászi WG 5 Chair PhoSciNet Final Conference, Regensburg, 20 March 2013. Working Group Progress Report State-of-the-art synthetic, spectroscopic and theoretical methods. PhoSciNet WG 5 : Group Leaders. László Nyulászi, WG5 leader

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Working Group Progress Report State-of-the-art synthetic, spectroscopic and theoretical methods

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  1. PhoSciNet CM0802 Prof. Dr. László Nyulászi WG5 Chair PhoSciNet Final Conference, Regensburg, 20 March 2013 Working Group Progress Report State-of-the-art synthetic, spectroscopic and theoretical methods

  2. PhoSciNet WG 5: Group Leaders László Nyulászi, WG5 leader Frank Blockhuys, WG5 vice leader Duncan Carmichael,Dietrich Gudat, Arturo Espinosa, Declan Gilheany, Jerome Lacour, Koop Lammertsma, Regis Reau, Nikolay Vassilev, Robert Wolf, 11 working groups, most of them also involved in other WG’s No female Group Leader 7 STSM-s

  3. 1 1 1 2 2 1 1 1 1 PhoSciNet

  4. PhoSciNet Publication activity WG5 in 2012 COST Publications in 2012: 14 Joint COST publications in 2012: 7

  5. PhoSciNet Publication activity WG5 COST Publications 45 Joint COST publications 29 Publications without COST acknowledgement 83 5

  6. PhoSciNet Sustainability A Sciex Fellowship (grant number: 10.256) has been awarded to Dr. Zoltán Benkő (Nyulászi group) for a postdoctoral stay (1.5 years) in the laboratory of Hansjörg Grützmacher (ETH Zürich, Switzerland, WG2,4) Further applications for multirateral (COST Smart Inorganic Polymers, ERA-Chemistry) and bilateral cooperative grants including joint PhD supervision having been submitted 1 group (Duncan Carmichel) is involved in SusPhos 6

  7. Aims of WG5 PhoSciNet Characterisation and understanding the bonding in new compounds and materials Mechanistic investigation of the chemical reactivity Prediction of physical and chemical properties Computation Spectroscopy Structural characterization

  8. HIGHLIGHTS PhoSciNet

  9. PhoSciNet R. Wolf, J. C. Slootweg, A. W. Ehlers, F. Hartl, B. de Bruin, M. Lutz, A. L. Spek, K. LammertsmaAngew. Chem. Int. Ed. 2009, 48, 3104

  10. PhoSciNet Bis(h4-cyclobutadiene)iron SOMO and SOMO-1 of the sandwich complex and its C-analogue R. Wolf, J. C. Slootweg, A. W. Ehlers, F. Hartl, B. de Bruin, M. Lutz, A. L. Spek, K. LammertsmaAngew. Chem. Int. Ed. 2009, 48, 3104

  11. Phosphinidenes PhoSciNet H. Jansen, J. C. Slootweg, A. W. Ehlers, K. LammertsmaOrganometallics2010, 29, 6653-6659

  12. PhoSciNet H. Jansen, J. C. Slootweg, A. W. Ehlers, K. Lammertsma Organometallics2010, 29, 6653-6659

  13. Phosphinidenes PhoSciNet Pyrido- annellation Benz- annellation Z. Benkő, D. Gudat, L. Nyulászi, Chem. Eur. J. 2008, 3, 906. 13

  14. Phosphinidenes PhoSciNet Pyrido- annellation P P P P Benz- annellation P P P analogues: Z. Benkő, D. Gudat, L. Nyulászi, Compt. Rend.2010, 13, 1048 Z. Benkő, D. Gudat, L. Nyulászi, Chem. Eur. J. 2008, 3, 906. 14

  15. 1,3,2-diazaphospholenes PhoSciNet Phosphinidene formation: homolytic cleavage of the P−N bonds Heterolytic cleavage of the P−R bond 15

  16. 1,3,2-diazaphospholenium cations PhoSciNet The aromaticity of the diazaphospholenium cation D. Gudat, Acc. Chem. Res. 2010, 1307. 16

  17. P-P bond rupture PhoSciNet S. Burck, K. Gotz, M. Kaupp, M. Nieger, J. Weber,J. Schmedt auf der Gunne, D. GudatJ. Am. Chem. Soc. 2009, 131, 10763–10774.

  18. P−P bond polarization in diphosphines PhoSciNet Z. Benkő, S. Burck, D. Gudat, M. Hofmann, F. Lissner, L. Nyulászi, U. Zenneck, Chem. Eur. J.2010, 16, 2857 18

  19. Heterolytic dissociation Gibbs free energies (kcal/mol, B3LYP/6-311+G**) PhoSciNet Number of P atoms Z. Benkő, S. Burck, D. Gudat, M. Hofmann, F. Lissner, L. Nyulászi, U. Zenneck, Chem. Eur. J.2010, 16, 2857 19

  20. Fluxional behaviour PhoSciNet Z. Benkő, S. Burck, D. Gudat, M. Hofmann, F. Lissner, L. Nyulászi, U. Zenneck, Chem. Eur. J.2010, 16, 2857 20

  21. PhoSciNet 1,3,2-diazaphospholenium cations 3.21 Å 3.23 Å Z. Benkő, S. Burck, D. Gudat, M. Hofmann, F. Lissner, L. Nyulászi, U. Zenneck, Chem. Eur. J.2010, 16, 2857 21

  22. PhoSciNet Thermoneutral hydrogen uptake for the triphospholide S. Burck, D. Gudat, M. Nieger Organometallics 2009, 28, 1447 Hajdok, F. Lissner, M. Nieger, S. Strobel, D. Gudat Organometallics 2009, 28, 1644.

  23. Complex with high selectivity PhoSciNet Structure based on IR and NMR data Synergetic effect for the selectivity M. Atanassova, V. Lachkova, N. Vassilev , S. Varbanov, I. Duko Polyhedron 29 (2010) 655–663

  24. Stefan Welsch, Christophe Lescop, Gábor Balázs, Régis Réau, Manfred Scheer Complex with unusual bonding PhoSciNet

  25. Stefan Welsch, Christophe Lescop, Gábor Balázs, Régis Réau, Manfred Scheer The KS MO shows the bonding between the PP and CuCu units in the dication Complex with unusual bonding PhoSciNet P P

  26. Stefan Welsch, Christophe Lescop, Gábor Balázs, Régis Réau, Manfred Scheer Complex with unusual bonding PhoSciNet Localised MO-s showing explicitely the two bonding and one non-bonding orbitals P P P P P P

  27. Complexes with unusual bonding PhoSciNet The antibonding Co–C interactions of the SOMO.

  28. Complex with unusual bondingReaction mechanism study PhoSciNet Synthesis

  29. Complex with unusual bondingReaction mechanism study PhoSciNet Mechanism (Me instead of tBu, which would further destabilize bicyclobutane and 8)

  30. Complex with unusual bondingReaction mechanism study PhoSciNet Mechanism - stability (-) (+) Fe (-) High energy HOMO (+) Extended transition state natural orbitals for chemical valence (ETS-NOCV) analysis reveals 70 kcal/mol stabilizing interaction towards Fe in both zwitterions.

  31. H2Complex with unusual bonding PhoSciNet

  32. Complex with unusual bondingReaction mechanism study PhoSciNet Mechanism

  33. CO2 / CO reactivity PhoSciNet C. Schulten, G. von Frantzius, G. Schnakenburg, A. Espinosa, R. Streubel Chem. Sci., 2012, 3, 3526 33

  34. CO2 / CO reactivity PhoSciNet CO / CO2 C. Schulten, G. von Frantzius, G. Schnakenburg, A. Espinosa, R. Streubel Chem. Sci., 2012, 3, 3526 34

  35. P-modified PAH PhoSciNet P P P.-A. Bouit, A. Escande, R. Szűcs, D. Szieberth, C. Lescop, L. Nyulászi, M. Hissler, R. Réau J. Am. Chem. Soc. 2012, 134, 6524 35

  36. P-modified PAH PhoSciNet P H P H P H P H 36

  37. Thanks! László Nyulászi WG5 Chair Budapest University of Technology and Economics Hungary COST Action CM0802 www.phoscinet.org 37

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