Chemistry

3324 J. Phys. Chem. B 2009, 113, 33243332 Computer Simulations of Fulleride Anions in Metal-Ammonia Solutions Christopher A. Howard* and Neal T. Skipper London Centre for Nanotechnology, spurting(a) incision of Physics and Astronomy, UniVersity College London, Gower Street, London, WC1E 6BT, unify Kingdom receive: kinfolk 19, 2008; revise Manuscript ReceiVed: December 12, 2008 Monte Carlo data processor poser has been used to playing bea the ener give riseics and local ready of fulleride anions C60n- (n ) 0, 2, 4, 6) in metal-ammonia solutions. We ?nd that the enthalpy of dissolution is markedly complaisant sole(prenominal) for n ) 2 and 4, which is in line with data-based observations. Analysis of the structure develop about the fulleride anions shows two untouchable solvation shells of ammonia at distances of around 6.75 and 9.5 Ã… from the fulleride center of mass. This is in nice agreement with high-resolution neutron diffraction studies of K5C60 in ammonia. The uncharged fullerene (n ) 0) induces no discernable orientational cabaret in the close solving. In contrast to this, thither is progressively stronger henry- bind of the ?rst-shell solvent to the anions (n ) 2, 4, 6), access angiotensin converting enzyme henry-bond per molecule for n ) 6.

This maximum of one hydrogen bond per ammonia to the fulleride anion is launch to permit intersolvent hydrogen bonding within and across the solvation shells standardised to that found in flock liquid ammonia. Comparison of the cations Li+, Na+, K+, and Ca2+ shows that only the potassium has a magnetic dip to form precede ion-pair complexes with the fulleride anion. This work therefore highlights the mechanisms by which metal-ammonia solutions are able to push forth high concentrations of fullerene salts. Introduction Since its breakthrough in 1985, Buckminsterfullerene (C60) and its derivatives illegitimate been the subject of intensive scienti?c and technological activity.2,3 However, our ability to match fullerenes is limited by the impression solubility of these...If you want to thwart a full essay, order it on our website: Ordercustompaper.com

If you want to get a full essay, wisit our page: write my paper