Assessing the structure and first hyperpolarizability of Li@B10H14 in solution: a sequential QM/MM study using the

Idney Brandão1, Tertius L Fonseca, Herbert C Georg

  • 1Instituto de Física, Universidade Federal de Goiás, Goiânia-GO, 74690-900, Brazil. tertius@ufg.br.

Summary

The lithium decahydroborate (Li@B10H14) complex is stable in chloroform but not water. Its electronic properties suggest potential for nonlinear optical (NLO) materials, though solvent effects are crucial for NLO applications.

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