Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members.
作者： Dolores Melgar , Nuno A. G. Bandeira , Carles Bo
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摘要: A comprehensive study of the electronic structure nanoscale molecular oxide capsules type [{MVI (MVI )5 O21 }12 {M'V2 O2 (μ-X)(μ-Y)(Ln- )}30 ](12+n)- is presented, where M,M'=Mo,W, and bridging ligands X,Y=O,S, carried out by means density functional theory. Discussion these derivatives focused on thermodynamic stability each structures, one having highest HOMO-LUMO gap being M=W, M'=Mo, X=Y=S. For most well-known M=M'=Mo, X=Y=O, [Mo132 O372 ]12- , chemical bonding several to {MoV2 (μ-O)2 } linker moiety produces negligible effects its stability, which evidence a strong ionic component in bonds. The existence hitherto unknown species, namely W132 with both alternatives, discussed put into context.
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