The high affinity of azacalix[3](2,6)pyridine derivatives for Be cations—a DFT study |
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| Authors: | Ines Despotovi? Zvonimir B Maksi? |
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| Institution: | Quantum Organic Chemistry Group, Division of Organic Chemistry and Biochemistry, Ru?er Boškovi? Institute, Bijeni?ka c. 54, 10000 Zagreb-HR, Croatia |
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| Abstract: | It is shown using a reliable DFT method that N,N′,N″-tris(phenyl)azacalix3](2,6)pyridine derivatives act as powerful sequestering agents for Be2+ cations in the gas phase and in acetonitrile solution due to cationic resonance and strong beryllium bonding in the complexes. |
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