Today a new paper was published in Chem. Comm. on the formation of products in Prato reactions, and how NMR parameters and reaction energies as computed by DFT are consistent. S. Osuna, A. Rodríguez-Fortea, J.M. Poblet, M. Solà, and M. Swart “Product formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, and not pyracylenic
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Cover Soft Matter on binding of single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene)
Today a new paper was published in Soft Matter on specific hydrogen bonds with guanine in the binding of single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene). B. Teixeira-Dias, D. Zanuy, J. Poater, M. Solà, F. Estrany, L.J. del Valle, and C. Alemán “Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine” Soft Matter 2011, 7, 9922- DOI:
Today a new Perspective paper was published in PCCP on the reactivity of endohedral (metallo)fullerenes. S. Osuna, M. Swart, and M. Solà “The reactivity of endohedral fullerenes. What can be learnt from computational studies?” Phys. Chem. Chem. Phys. 2011, 13, 3585-3603 DOI: 10.1039/c0cp01594f It also featured on the Cover of the journal!
Today a new paper was published in Org. Biomol. Chem. on a combined mechanistic and computational study of the gold(I) catalyzed formation of substituted indenes, which was a collaboration of Albert Poater with Prof. Nolan. P. Nun, S. Gaillard, A. Poater, L. Cavallo, and S.P. Nolan “A combined mechanistic and computational study of the gold(I
Today a new paper was published in Dalton Transactions on metathesis catalysts to rationalise the structural, electronic and spectroscopic properties of Mo and W imido olefin metathesis catalysts by using either simplified or actual ligands of the experimental complexes. A. Poater, X. Solans-Monfort, E. Clot, C. Copéret, and O. Eisenstein “DFT calculations of d0 M(NR)(CHtBu)(X)(Y) (M =