Recoordination of a metal ion in the cavity of a crown compound: a theoretical study. 1. Conformers of arylazacrown ethers and their complexes with Ca2+ cation
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[1] Evert Jan Baerends,et al. DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag0, Hg+, Hg0, AgNO3, and HgX2 (X=Cl, Br, and I) , 2002 .
[2] K. Rurack,et al. Chalcone-Analogue Dyes Emitting in the Near-Infrared (NIR): Influence of Donor−Acceptor Substitution and Cation Complexation on Their Spectroscopic Properties and X-ray Structure , 2000 .
[3] D. N. Laikov. Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets , 1997 .
[4] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[5] Jackson,et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.
[6] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[7] S. H. Vosko,et al. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .