Structural Characteristics and Large Non-Linear Optical Responses of New Alkaline Earth-Based Alkalides
AUSTRALIAN JOURNAL OF CHEMISTRY（2012）
摘要
A series of M2+(H(5)Aza222)M-'(-) (M = Be, Mg, Ca; M' = Li, Na, K) alkalides that contain alkaline earth metal cations complexed by the H(5)Aza222(-) 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 (beta(0)) up to 1.98 x 10(5) au. By comparing the beta(0) values among alkalides with various complexants, the Aza222 cage is found to be preferable to the previously investigated calix[4]pyrrole and eta(6) adamanzane (n - 2, 3) complexants in enhancing the first hyperpolarizabilities of alkalides. In addition, the relationships between the beta(0) values of M2+(H(5)Aza222)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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关键词
crystal structures,electrochemistry,catalysis,ab initio calculations,biological chemistry,density functional theory,macromolecules,reaction mechanisms,structure,self assembly,green chemistry,analytical chemistry,educational,kinetics,crystallography,physical chemistry,inorganic chemistry,polymer chemistry,proteins,nanotechnology,combinatorial,quantum chemistry,computational chemistry,spectroscopy,medicinal chemistry,photochemistry,amino acids,colloids,biocatalysis,supramolecular chemistry,surface chemistry,organic chemistry,interfaces,mass spectrometry,biosensors,ionic liquids,combinatorial chemistry,peptide,pharmaceutical chemistry,sensors,enzymes
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