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

Autori
Despotović, Ines ; Maksić, Zvonimir

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Ninth triennial congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS / - Santiago de Compostela, 2011, 192-192

Skup
Ninth triennial congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS

Mjesto i datum
Santiago de Compostela, Španjolska, 17.07.2011. - 22.07.2011

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA