Fourth Annual Meeting of the Centre of Magnetic Resonance, St. Andrews (UK) Michael Buehl (Organiser), 2 Jun 2014 Participation in conference Modeling 51V NMR parameters from first principles Michael Buehl (Keynote/plenary speaker), 29 Jun 2014 → 2 Jul 2014 Participation in conference Advancing the chemistry of the f-elements - Dalton Discussion 14 Michael Buehl (Organiser), 28 Jul 2014 → 30 Jul 2014 Participation in conference Computational insights into the mechanism of alcohol decarbonylation at a homogenoeus Ru catalyst. Michael Buehl (Invited speaker), 20 Aug 2014 → 22 Aug 2014 Participation in conference Computational heavy metal NMR - a sensitive structural tool. Michael Buehl (Participant), 1 Dec 2014 → 3 Dec 2014 Participation in workshop, seminar, course First-principles computation of NMR parameters. Michael Buehl (Participant), 1 Dec 2014 → 3 Dec 2014 Participation in workshop, seminar, course

(229) Synthetic, Structural, NMR and Computational Study of a Geminally Bis(peri-substituted) Tridentate Phosphine, its Chalcogenides and Transition Metal Complexes. M. J. Ray, R. A. M. Randall, K. S. A. Arachchige, A. M. Z. Slawin, M. Bühl, T. Lebl, P. Kilian, Inorg. Chem. 2013, 52, 4346-4359 (DOI: 10.1021/ic3024875). Expanding the structural chemistry of the weakly-coordinating closo-carborane CB11H12-: its monoiodo derivatives with and without C5v symmetry. D. Hnyk, J. Holub, A. Ruzizcka, Z. Padelkova, M. Bühl, Struct. Chem. 2013, 24, 927-932 (DOI: 10.1007/s11224-013-0246-9). Probing Isotope Shifts in 103Rh and 195Pt NMR Spectra with Density Functional Theory. J. C. Davis, M. Bühl, K. R. Koch, J. Phys. Chem. A 2013, 117, 8054-8064 (DOI: 10.1021/jp405453c). Electrochemically Informed Synthesis: Oxidation versus Coordination of 5,6-Bis(phenylchalcogeno)acenaphthenes F. R. Knight, R. A. M. Randall, T. L. Roemmele, R. T. Boere, B. E. Bode, L. Crawford, M. Bühl, A. M. Z. Slaxin, J. D. Woollins, ChemPhysChem 2013, 14, 3199-3203 (DOI: 10.1002/cphc.201300678). Computational Insight into 103Rh Chemical Shift-Structure Correlations in Rhodium Bis(phosphine) Complexes. M. A. Ortuno, L. Castro, M. Bühl, Organometallics 2013, 32, 6437-6444 (DOI: 10.1021/om400774y). Peri-Substituted Phosphino-Phosphoniums: Synthesis and Reactivity. M. J. Ray, A. M. Z. Slawin, M. Bühl, P. Kilian, Organometallics 2013, 32, 3481-3492 (DOI: /10.1021/om400259h). Calculations of One-Electron Redox Potentials of Oxoiron (IV) Porphyrin Complexes. L. Castro, M. Bühl, J. Chem. Theor. Comput. 2014, 10, 243-251 (DOI: 10.1021/ct400975w). Bridging the gap; attractive 3c-4e interactions in peri-substituted acenaphthylenes. L. M. Diamond, F. R. Knight, K. S. A. Arachchige, R. A. M. Randall, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Eur. J. Inorg. Chem. 2014, 1512-1523 (DOI: 10.1002/ejic.201301549). Probing interactions through space using spin-spin coupling. M. W. Stanford, F. R. Knight, K. S. A. Arachchige, P. Sanz Camacho, S. E. Ashbrook, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Dalton Trans. 2014, 43, 6548-6560 (DOI: 10.1039/c4dt00408f). On the Importance of Decarbonylation as Side Reaction in the Ruthenium-Catalyzed Dehydrogenation of Alcohols: a Density Functional Study. N. Sieffert, R. Reocreux, P. Lorusso, D. J. Cole-Hamilton, M. Bühl, Chem. Eur. J. 2014, 20, 4141-4155 (DOI: 10.1002/chem.201303722). Synthesis and Elaboration of All-cis-1,2,4,5-Tetrafluoro-3-Phenylcyclohexane: A Polar Cyclohexane Motif. A. J. Durie, T. Fujiwara, R. Cormanich, M. Bühl, A. M. Z. Slawin, D. O'Hagan, Chem. Eur. J. 2014, 20, 6259-6263 (DOI: 10.1002/chem.201400354). The activation of Woollins' Reagent. Isolation of pyridine stabilised PhPSe2. L. Ascherl, A. Nordheider, K. S. A. Arachchige, D. B. Cordes, K. Karaghiosoff, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Chem. Commun. 2014, 50, 6214-6216 (DOI: 10.1039/c4cc01073f). Geometrically Enforced Donor-Facilitated Phosphorus-Arsenic De-hydrocoupling Leading to an Isolable Arsanylidine-Phosphorane. B. Chalmers, M. Bühl, K. A. Arachchige, A. M. Z. Slawin, P. Kilian, J. Am. Chem. Soc. 2014, 136, 6247-6250 (DOI: 10.1021/ja502625z). Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations. M. Bühl, N. Sieffert, G. Wipff, Dalton Trans. 2014, 43, 11129-11137 (DOI: 10.1039/C3DT52413B). Density functional study of interactions between fluorinated cyclohexanes and arenes R. A. Cormanich, A. Durie, R. Bjornsson, R. Rittner, D. O'Hagan, M. Bühl, Helv. Chim. Acta 2014, 97, 797-807 (DOI: 10.1002/hlca.201400049). Sterically restricted tin-phosphines, stabilized by weak intramolecular donor-acceptor interactions. K. S. A. Arachchige, P. S. Camacho, M. J. Ray, B. A. Chalmers, F. R. Knight, S. E. Ashbrook, M. Bühl, P. Kilian, A. M. Z. Slawin, J. D. Woollins, Organometallics 2014, 332424-2433 (DOI: 10.1021/om500289b). The seeming lack of CF...HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution. R. A. Cormanich, R. Rittner, M. P. Freitas, M. Bühl, Phys. Chem. Chem. Phys. 2014, 16, 19212-19217 (DOI: 10.1039/c4cp02463j). Trapping atmospheric CO2 with gold. A. Collado, A. Gomez-Suarez, P. B. Webb, H. Kruger, M. Bühl, D. B. Cordes, A. M. Z. Slawin, S. P. Nolan, Chem. Commun. 2014, 50, 11321-11324 (DOI: 10.1039/c4cc05910g). Analysis of CF...FC interactions on cyclohexane and naphthalene frameworks. R. A. Cormanich, R. Rittner, D. O'Hagan, M. Bühl, J. Phys. Chem. A 2014, 118, 7901-7910 (DOI: 10.1021/jp504568c). Mechanism of Alkyne Alkoxycarbonylation at a Pd Catalyst with P,N Hemilabile Ligands. A Density Functional Study. L. Crawford, D. J. Cole-Hamilton, E. Drent, M. Bühl, Chem. Eur. J. 2014, 20, 13923-13926 (communication, DOI: 10.1002/chem.201403983). Conformational preferences of Ac-Gly-NHMe in solution. R. A. Cormanich, R. Rittner, M. Bühl, RSC Advances 2015, 5, 13052-13060 (DOI: 10.1039/C4RA16472E). Uncovering The Mechanism of Methyl Methacrylate Formation with P,N Chelating Ligands: A Density Functional Study on Reactivities and Selectivities.. L. Crawford, D. J. Cole-Hamilton, M. Bühl, Organometallics 2015, 34, 438-449 (DOI: 10.1021/om500970k). The Gold(I)-Catalyzed Protodecarboxylation Mechanism. S. Dupuy, L. Crawford, M. Bühl, S. P. Nolan, Chem. Eur. J., in press (DOI: 10.1002/chem.201405716). Conformational Dependence of Through-Space Tellurium-Tellurium Spin-Spin Coupling in Peri-Substituted Bis(Tellurides) F. R. Knight, L. M. Diamond, K. S. A. Arachchige, P. Sanz Camacho, R. A. M. Randall, S. E. Ashbrook, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Chem. Eur. J., in press (DOI: 10.1002/chem.201405599). Peri-substituted phosphorus-tellurium systems - an experimental and theoretical investigation of the P...Te through-space interaction.

A. Nordheider, E. Hupf, B. A. Chalmers, F. R. Knight, M. Bühl, S. Mebs, L. Checinska, E. Lork, P. Sanz Camacho, S. E. Ashbrook, K. S. A. Arachchige, D. B. Cordes, A. M. Z. Slawin, J. Beckmann, J. Derek Woollins, Inorg. Chem., in press.