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| - Density Functional Theory Study on the First Hyperpolarizabilities of OrganoimidoDerivatives of Hexamolybdates
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| - The first hyperpolarizabilities and origin of nonlinear optical (NLO) properties of arylimido molybdatederivatives have been investigated by density functional theory (DFT). The molecular orbital character analysisreveals that organoimido-to-polyanion charge transfer may be responsible for the NLO properties of thiskind of molybdate derivatives. The NLO study shows intra-ion charge transfer is helpful to increase the firsthyperpolarizability of arylimido molybdate derivatives. The lengthening of organoimido π-conjugation enhancesthe βvec value. System 4 has the largest βvec value at the static electronic field, 1.238 × 10-27esu. Orbitalanalysis shows that the degree of charge transfer between polyanion cluster and organic segment was increasedwhen the second organoimido polyanion was introduced. The present investigation provides important insightinto NLO origin and properties of polyanion arylimido molybdate derivatives.
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