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Alkali metal atom-aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene)

Authors

  • Guangtao Yu,

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China
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  • Xu-Ri Huang,

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China
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  • Wei Chen,

    Corresponding author
    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China
    • State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China
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  • Chia-Chung Sun

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China
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Abstract

Several new electride compounds M@pyrrole (M = Li, Na, and K), Li@AR (AR = indole, thiophene, and benzene), Li@tryptophan and Li@serotonin were designed and investigated, which exhibit considerably large first hyperpolarizabilities (β0) (6705, 1116, 11399, 5781, 4808, 1536, 8106, and 9389 au, respectively) by comparison with their corresponding sole molecules pyrrole (β0 = 30 au), indole (104 au), thiophene (6 au), benzene (0 au), tryptophan (159 au) and serotonin (151 au), respectively. The computational results revealed that the interaction of the alkali metal atom with π-conjugated aromatic ring (AR) is one effectively new approach to produce diffuse excess electron to get a large β0 value, which is advantageous for the design of the novel high-performance NLO materials with π-conjugated AR: alkali metal atoms doped nanomaterials and biomolecules. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011

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