Structural Characteristics and Large Non-Linear Optical Responses of New Alkaline Earth-Based Alkalides
Li-Tao Fan A , Ying Li A , Di Wu A B , Zhi-Ru Li A and Chia-Chung Sun A
+ Author Affiliations
- Author Affiliations
A Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, P. R. China.
B Corresponding author. Email: wud@mail.jlu.edu.cn
Australian Journal of Chemistry 65(2) 138-144 https://doi.org/10.1071/CH11334
Submitted: 10 August 2011 Accepted: 25 November 2011 Published: 10 January 2012
Abstract
A series of M2+(H5Aza222)–M′– (M = Be, Mg, Ca; M′ = Li, Na, K) alkalides that contain alkaline earth metal cations complexed by the H5Aza222– cage have been investigated using the CAM-B3LYP method. These alkaline earth-based alkalides not only present unusual structural features but also exhibit extraordinarily large static first hyperpolarizabilities (β0) up to 1.98 × 105 au. By comparing the β0 values among alkalides with various complexants, the Aza222 cage is found to be preferable to the previously investigated calix[4]pyrrole and n6adamanzane (n = 2, 3) complexants in enhancing the first hyperpolarizabilities of alkalides. In addition, the relationships between the β0 values of M2+(H5Aza222)–M′– and the atomic number of the M′– anion, the atomic number of the M2+ cation, and the M–M′ distance are explored.
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