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Azacalix[3](2, 6)pyridine derivatives are powerful trident scavengers for Be2+ dication - a DFT study

It has been convincingly demonstrated that azacalix[3](2, 6)pyridine is a suitable scaffold for organic superbases and hyperbases, if dressed by strong electron releasing substituents placed at pyridins' para-positions 1, 2. It is the aim of the present work to show that 1 is a scavenger of the hazardous Be2+ dication both in the gas phase and acetonitrile. The DFT B3LYP/6-311+G(3df, 2p)//B3LYP/6-31G(d) method was utilized for that purpose. It is found that the gas phase complexation energies are enormous, whereas they are quite significant in MeCN solutions as estimated by the PCM model. These results might be useful in preventing berylliosis desease. 1 I. Despotović, B. Kovačević, Z. B. Maksić, Org. Lett. 2007, 9, 1101-1104. 2 I. Despotović, B. Kovačević, Z. B. Maksić, Org. Lett. 2007, 9, 4709-4712.

organic superbases; azacalix[3](2; 6)pyridine; scavenger; Be2+ dication

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