Urbina-Blanco, César A.; Poater, Albert; Lébl, Tomáš; Manzini, Simone; Slawin, Alexandra M. Z.; Cavallo, Luigi; Nolan, Steven P.(Journal of the American Chemical Society, American Chemical Society (ACS), 2013-05-08)[Article]
Broggi, Julie; Jurčík, Václav; Songis, Olivier; Poater, Albert; Cavallo, Luigi; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.(Journal of the American Chemical Society, American Chemical Society (ACS), 2013-03-27)[Article]
Riache, Nassima; Déry, Alexandre; Callens, Emmanuel; Poater, Albert; Samantaray, Manoja; Dey, Raju; Hong, Jinhua; Li, Kun; Cavallo, Luigi; Basset, Jean-Marie(Organometallics, American Chemical Society (ACS), 2015-02-23)[Article]
The activity of silica-supported tungsten carbyne complexes (≡SiO)xW(≡CH)(Me)y (x = 1, y = 2; x = 2, y = 1) toward alkynes is reported. We found that they are efficient precatalysts for terminal alkyne cyclotrimerization with high TONs. We also demonstrate that this catalyst species is active for alkyne cyclotrimerization without the formation of significant alkyne metathesis products. Additional DFT calculations highlight the importance of the W coordination sphere in supporting this experimental behavior.
Chawla, Mohit; Credendino, Raffaele; Poater, Albert; Oliva, Romina M.; Cavallo, Luigi(Journal of the American Chemical Society, American Chemical Society (ACS), 2015-01-14)[Article]
Using static and dynamics DFT methods we show that the Mg2+/F-/phosphate/water cluster at the center of the fluoride riboswitch is stable by its own and, once assembled, does not rely on any additional factor from the overall RNA fold. Further, we predict that the pKa of the water molecule bridging two Mg cations is around 8.4. We also demonstrate that the halide selectivity of the fluoride riboswitch is determined by the stronger Mg-F bond, which is capable of keeping together the cluster. Replacing F- with Cl- results in a cluster that is unstable under dynamic conditions. Similar conclusions on the structure and energetics of the cluster in the binding pocket of fluoride-inhibited pyrophosphatase suggest that the peculiarity of fluoride is in its ability to establish much stronger metal-halide bonds.
Credendino, Raffaele; Vignola, Emanuele; Poater, Albert; Callens, Emmanuel; Basset, Jean-Marie; Cavallo, Luigi(Organometallics, American Chemical Society (ACS), 2015-02-09)[Article]
Using DFT methods we describe the fluxional behavior of mono-, bi-, and tripodal W(CH3)6 species grafted on partially dehydroxylated silica. Our results show that the umbrella inversion mechanism described to explain the fluxionality of the parent W(CH3)6 molecule is not operative after grafting on silica. Low-energy turnstile rotations are instead operative for all considered species, correlating the experimental values found in solid-state NMR.
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