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- W2005511511 abstract "We present a comparative study of the metal−metal interaction effect on the static quadratic hyperpolarizabilities of two typical dinuclear rhenium clusters. The electronic structures, excitation spectra, dipolar moments, static polarizabilities, and quadratic hyperpolarizabilities of the two complexes with direct metal−metal interactions have been computed and analyzed with the use of high-level DFT/TDDFT methods. The geometries and the first intense excitations agree with the relevant reported measurements. The orbital decomposition scheme (J. Phys. Chem. A 2006, 110, 1014−1021) has been applied to analyze the relationship between the electronic structures and nonlinear optical (NLO) properties of these two complexes. We propose an unprecedented NLO response mechanism featuring the contribution of the direct metal−metal interaction transition process in these dinuclear rhenium complexes. This contribution positively enhances the quadratic hyperpolarizability and relates to the intensity of the metal−metal interactions of the complexes. The results are helpful to the development of NLO chromophores in polynuclear metal clusters through the molecular design technique." @default.
- W2005511511 created "2016-06-24" @default.
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- W2005511511 creator A5011280896 @default.
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- W2005511511 creator A5090049046 @default.
- W2005511511 date "2008-05-08" @default.
- W2005511511 modified "2023-09-29" @default.
- W2005511511 title "Direct Metal−Metal Interaction Contributions to Quadratic Hyperpolarizability: A Study on Dirhenium Complexes" @default.
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- W2005511511 doi "https://doi.org/10.1021/jp712156t" @default.
- W2005511511 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18461913" @default.
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