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Abstract Lithiation of M-C2H2 results significant enhancement of second-hyperpolarizability. The negatively polarized π-surface of C2Li2 raises the molecular orbital energies which strongly favours both metal-HOMO to ligand-LUMO and ligand-HOMO to… Click to show full abstract
Abstract Lithiation of M-C2H2 results significant enhancement of second-hyperpolarizability. The negatively polarized π-surface of C2Li2 raises the molecular orbital energies which strongly favours both metal-HOMO to ligand-LUMO and ligand-HOMO to metal-LUMO charge transfer interactions. Due to the push electron effect by C2Li2, the outermost ‘ns’ orbital of alkaline earth metal cannot induce charge transfer instead forms the excess diffuse electron density localized over the alkaline earth metal. Calculated vertical ionization energy of M-C2Li2 complexes are smaller than the corresponding isolated metals. CCSD calculated static and dynamic second-hyperpolarizabilities of M-C2Li2 complexes are many times larger than that of the corresponding M-C2H2 complexes.
Journal Title: Chemical Physics Letters
Year Published: 2019
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