Structures and Considerable Static First Hyperpolarizabilities: New Organic Alkalides (M(+)@n(6)adz)M'(-) (M, M' = Li, Na, K; n = 2, 3) with Cation Inside and Anion Outside of the Cage Complexants.

Structures and Considerable Static First Hyperpolarizabilities: New Organic Alkalides (M(+)@n(6)adz)M'(-) (M, M' = Li, Na, K; n = 2, 3) with Cation Inside and Anion Outside of the Cage Complexants. Research Abstract Details 

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Structures and Considerable Static First Hyperpolarizabilities: New Organic Alkalides (M(+)@n(6)adz)M'(-) (M, M' = Li, Na, K; n = 2, 3) with Cation Inside and Anion Outside of the Cage Complexants. Abstract Text:

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,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,

Eighteen structures of new organic alkalides (M+@n6adz)M'- (M, M' = Li, Na, K; n = 2, 3) with the alkali-metal 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 (beta0) up to 3.2 x 105 au, which exceeds the record value of beta0 = 1.7 x 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 beta0 values (1.6 x 105-3.2 x 105 au) much larger than the beta0 value (3.6 x 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 beta0 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.

Structures and Considerable Static First Hyperpolarizabilities: New Organic Alkalides (M(+)@n(6)adz)M'(-) (M, M' = Li, Na, K; n = 2, 3) with Cation Inside and Anion Outside of the Cage Complexants. Publishing Authors By Initials

FF Wang,ZR Li,D Wu,BQ Wang,Y Li,ZJ Li,W Chen,GT Yu,FL Gu,Y Aoki,FF Wang,ZR Li,D Wu,BQ Wang,Y Li,ZJ Li,W Chen,GT Yu,FL Gu,Y Aoki,

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Structures and Considerable Static First Hyperpolarizabilities: New Organic Alkalides (M(+)@n(6)adz)M'(-) (M, M' = Li, Na, K; n = 2, 3) with Cation Inside and Anion Outside of the Cage Complexants. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The journal of physical chemistry. B

VOLUME: 112

Page Numbers: 1090-4

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ISSN: 1520-6106

DAY: 4

MONTH: 01

YEAR: 2008

Structures and Considerable Static First Hyperpolarizabilities: New Organic Alkalides (M(+)@n(6)adz)M'(-) (M, M' = Li, Na, K; n = 2, 3) with Cation Inside and Anion Outside of the Cage Complexants. Information

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LANGUAGE: eng

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Structures and Considerable Static First Hyperpolarizabilities: New Organic Alkalides (M(+)@n(6)adz)M'(-) (M, M' = Li, Na, K; n = 2, 3) with Cation Inside and Anion Outside of the Cage Complexants. Keywords Mesh Terms:

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AFFILIATION: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.

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