Where to bind in buckybowls? The dilemma of a metal ion

An exhaustive computational study at the M05-2X/cc-pVDZ level which explores the binding possibilities of cations (Li(+), Na(+), K(+) and Cu(+)) to the concave and convex sides of the hub and rim rings of prototypical buckybowls, sumanene (C(21)H(12)) and corannulene (C(20)H(10)), has been carried o...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2012-01, Vol.14 (9), p.3057-3065
Hauptverfasser:	VIJAY, Dolly, SAKURAI, Hidehiro, SUBRAMANIAN, V, NARAHARI SASTRY, G
Format:	Artikel
Sprache:	eng
Schlagworte:	Benzene Binding energy Cations Chemistry Cyclopentadiene Exact sciences and technology General and physical chemistry Indene Minima Physical chemistry Potential energy
Online-Zugang:	Volltext
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