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  • Title: Solvent and intermolecular effects on first hyperpolarizabilities of organometallic tungsten-carbonyl complexes, a TDDFT study.
    Author: Li Q, Sa R, Liu C, Wu K.
    Journal: J Phys Chem A; 2007 Aug 16; 111(32):7925-32. PubMed ID: 17655208.
    Abstract:
    The first hyperpolarizability of two tungsten-carbonyl complexes, tungsten pentacarbonyl pyridine and tungsten pentacarbonyl trans-1,2-bis(4-pyridyl)-ethylene, has been studied by the high-level TDDFT method. The consideration of the solvent effect and intermolecular pi-pi weak interaction in the calculations quantitatively improve the final result of both the electronic excitations and the first hyperpolarizabilities. By using the orbital decomposition scheme (J. Phys. Chem. A 2006, 110, 1014-1021), the NLO mechanisms of these two complexes have been ascribed to the dominant contribution from the metal-to-ligand charge transfer, with HOMO --> LUMO character, and the indispensable contribution from the intraligand charge transfer as well. A supplementary formula has been proposed to implement the orbital-pair transition analysis. This study reports the significant influences of solvation and intermolecular interactions on the first hyperpolarizabilities of organometallic NLO chromophores.
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