Structures and considerable static first hyperpolarizabilities: New organic alkalides (M+@n6adz)M′- (M, M′ = Li, Na, K; n = 2, 3) with cation inside and anion outside of the cage complexants

Fang Fang Wang, Zhi Ru Li, Di Wu, Bing Qiang Wang, Ying Li, Zong Jun Li, Wei Chen, Guang Tao Yu, Feng Long Gu, Yuriko Aoki

    Research output: Contribution to journalArticle

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    Abstract

    Eighteen structures of new organic alkalides (M+@n 6adz)M′- (M, M′ = Li, Na, K; n = 2, 3) with the alkalimetal cation M+ lying near the center of the adz cage and the alkali-metal anion M′- located outside are obtained with all real frequencies. They exhibit very large static first hyperpolarizabilities (ß0) up to 3.2 × 105 au, which exceeds the record value of ß0 = 1.7 × 105 au for nonlinear optical compounds [Chem. - Eur. J. 1997, 3, 1091], All potassides (M+@n6adz)K- (M = Li, Na, K; n = 2, 3) have considerably large ß0 values (1.6 × 105-3.2 × 105 au) much larger than the ß0 value (3.6 × 104 au) of the previously designed cuplike alkalide Li +(calix[4]pyrrole)K- [J. Am. Chem. Soc. 2006, 128, 1072]. This shows that the 26adz and 36adz cage complexants are preferable to cuplike calix[4]pyrrole complexant in enhancing the first hyperpolarizability. The effect of cage size of the complexant on the first hyperpolarizability is also presented here: in most cases, the smaller cage complexant corresponds to the larger ß0 value. Moreover, the crucial role by the alkali-metal anion in the large first hyperpolarizability of these alkalides is revealed. These results may provide new means for designing high-performance nonlinear optical materials.

    Original languageEnglish
    Pages (from-to)1090-1094
    Number of pages5
    JournalJournal of Physical Chemistry B
    Volume112
    Issue number4
    DOIs
    Publication statusPublished - Jan 31 2008

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    Alkali Metals
    Alkali metals
    pyrroles
    alkali metals
    Anions
    Cations
    Negative ions
    Positive ions
    anions
    cations
    Optical materials
    optical materials
    calix(4)pyrrole

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films
    • Materials Chemistry

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    Structures and considerable static first hyperpolarizabilities : New organic alkalides (M+@n6adz)M′- (M, M′ = Li, Na, K; n = 2, 3) with cation inside and anion outside of the cage complexants. / Wang, Fang Fang; Li, Zhi Ru; Wu, Di; Wang, Bing Qiang; Li, Ying; Li, Zong Jun; Chen, Wei; Yu, Guang Tao; Gu, Feng Long; Aoki, Yuriko.

    In: Journal of Physical Chemistry B, Vol. 112, No. 4, 31.01.2008, p. 1090-1094.

    Research output: Contribution to journalArticle

    Wang, Fang Fang ; Li, Zhi Ru ; Wu, Di ; Wang, Bing Qiang ; Li, Ying ; Li, Zong Jun ; Chen, Wei ; Yu, Guang Tao ; Gu, Feng Long ; Aoki, Yuriko. / Structures and considerable static first hyperpolarizabilities : New organic alkalides (M+@n6adz)M′- (M, M′ = Li, Na, K; n = 2, 3) with cation inside and anion outside of the cage complexants. In: Journal of Physical Chemistry B. 2008 ; Vol. 112, No. 4. pp. 1090-1094.
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    abstract = "Eighteen structures of new organic alkalides (M+@n 6adz)M′- (M, M′ = Li, Na, K; n = 2, 3) with the alkalimetal cation M+ lying near the center of the adz cage and the alkali-metal anion M′- located outside are obtained with all real frequencies. They exhibit very large static first hyperpolarizabilities ({\ss}0) up to 3.2 × 105 au, which exceeds the record value of {\ss}0 = 1.7 × 105 au for nonlinear optical compounds [Chem. - Eur. J. 1997, 3, 1091], All potassides (M+@n6adz)K- (M = Li, Na, K; n = 2, 3) have considerably large {\ss}0 values (1.6 × 105-3.2 × 105 au) much larger than the {\ss}0 value (3.6 × 104 au) of the previously designed cuplike alkalide Li +(calix[4]pyrrole)K- [J. Am. Chem. Soc. 2006, 128, 1072]. This shows that the 26adz and 36adz cage complexants are preferable to cuplike calix[4]pyrrole complexant in enhancing the first hyperpolarizability. The effect of cage size of the complexant on the first hyperpolarizability is also presented here: in most cases, the smaller cage complexant corresponds to the larger {\ss}0 value. Moreover, the crucial role by the alkali-metal anion in the large first hyperpolarizability of these alkalides is revealed. These results may provide new means for designing high-performance nonlinear optical materials.",
    author = "Wang, {Fang Fang} and Li, {Zhi Ru} and Di Wu and Wang, {Bing Qiang} and Ying Li and Li, {Zong Jun} and Wei Chen and Yu, {Guang Tao} and Gu, {Feng Long} and Yuriko Aoki",
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    AU - Wang, Fang Fang

    AU - Li, Zhi Ru

    AU - Wu, Di

    AU - Wang, Bing Qiang

    AU - Li, Ying

    AU - Li, Zong Jun

    AU - Chen, Wei

    AU - Yu, Guang Tao

    AU - Gu, Feng Long

    AU - Aoki, Yuriko

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    AB - Eighteen structures of new organic alkalides (M+@n 6adz)M′- (M, M′ = Li, Na, K; n = 2, 3) with the alkalimetal cation M+ lying near the center of the adz cage and the alkali-metal anion M′- located outside are obtained with all real frequencies. They exhibit very large static first hyperpolarizabilities (ß0) up to 3.2 × 105 au, which exceeds the record value of ß0 = 1.7 × 105 au for nonlinear optical compounds [Chem. - Eur. J. 1997, 3, 1091], All potassides (M+@n6adz)K- (M = Li, Na, K; n = 2, 3) have considerably large ß0 values (1.6 × 105-3.2 × 105 au) much larger than the ß0 value (3.6 × 104 au) of the previously designed cuplike alkalide Li +(calix[4]pyrrole)K- [J. Am. Chem. Soc. 2006, 128, 1072]. This shows that the 26adz and 36adz cage complexants are preferable to cuplike calix[4]pyrrole complexant in enhancing the first hyperpolarizability. The effect of cage size of the complexant on the first hyperpolarizability is also presented here: in most cases, the smaller cage complexant corresponds to the larger ß0 value. Moreover, the crucial role by the alkali-metal anion in the large first hyperpolarizability of these alkalides is revealed. These results may provide new means for designing high-performance nonlinear optical materials.

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