Abstract
Lithiation causes significant polarization of cyclobutadiene ring. However, charge transfer from alkaline earth metal to C4Li4 ring diminishes the extent of polarization in the order Be<Mg<Ca. The unpaired electron density accumulating more on the terminal metal atoms results in considerable enhancement of diradical character and hence the magnitude of the longitudinal component of second hyperpolarizability. The relative order of stability depends strongly on the level of electron correlation employed. At the CCSD level, the ground state of most of the investigated metal complexes is triplet. The strongest enhancement of second hyperpolarizability (104 au→106au) arising from the lithium induced polarization has been found for the non-diagonal γxxyy component.
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