Bonding, Reactivity and Aromaticity in Some Beryllocene Derivatives

作者：Duley Soma; Goyal Puja; Giri Santanab; Chattaraj Pratim Kumar^*

来源：Croatica Chemica Acta, 2009, 82(1): 193-205.

• aromaticity
• metal clusters
• beryllocenes
• conceptual DFT
• NICS

Geometries of [X(3)-M-Y(3)](2-) : X, M, Y = Be, Mg; [Cp-M-Y(3)](-) : M, Y = Be, Mg and [Cp-M-Cp]; M = Be, Mg; Cp(-) = C(5)H(5)(-) are optimized at the B3LYP/6-311+G(d) level of theory and the frequencies are also calculated at the same level of theory. Interesting bonding, reactivity and aromaticity trends emerge as one keeps on changing C(p)(-) units of beryllocene by the triangular aromatic dianions, X(3)(2-)(X = Be, Mg) as well as by replacing the central Be by Mg. Similar substitution of C(p)(-) by Al(4)(2-) and the additional change in the number of electrons yield all - metal complexes devoid of the original square planar Al(4)(2-) rings and with newly formed roughly rectangular aromatic rings. Atomic charges and Fukui functions lend additional insights into the local reactivity patterns of individual atomic centers.

• 出版日期2009-11