Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method

Li Kai Yan, Anna Pomogaeva, Feng Long Gu, Yuriko Aoki

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    27 Citations (Scopus)


    A quantum-chemical analysis of the central metal effect on the (hyper)polarizabilities of meso-meso-linked metalloporphyrin (MP) oligomers was carried out using elongation finite-field (ELG-FF) method. It is found that meso-meso-linked MPs exhibit evident evolution of the third-order nonlinear optical (NLO) response (γ) along with an increasing number of porphyrin units N. The order of γ values is as following: γMg > γZn > γNi. In contrast to the polarizability, the γ values of meso-meso-linked MPs are sensitive to the metals, that is, the nature of the metal can influence the third-order NLO response of MPs. However, the band structures for three MPs are similar to each other, and the differences on the band gaps of three MPs are very small. The local density of states (LDOSs) shows that the central metal gives the significant contributions for unoccupied bands in meso-meso-linked MPs.

    Original languageEnglish
    Pages (from-to)511-520
    Number of pages10
    JournalTheoretical Chemistry Accounts
    Issue number3-6
    Publication statusPublished - Mar 2010

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry


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