Naslov
Pyridine-Based Macrocyclic Compounds as an Efficient Tool for the Metal Cation Binding

Autori
Despotović, Ines

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

Izvornik
MIPoMat: Workshop innovative surfaces and materials : Book of abstracts / - , 2016, 25-25

Skup
MIPOMAT: Workshop Innovative Surfaces and Materials

Mjesto i datum
Primošten, Hrvatska, 28.08.2016. - 31.08.2016

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Macrocyclic ligand ; Metal ion ; B3LYP ; PCM

Sažetak
Macrocyclic ligands have ability to bind metal ions selectively, which has proved to be very useful in ion transport, chemosensing, metalloenzyme mimics, catalysis, and nuclear west treatment [1]. Among a large variety of macrocycles synthesized as scavengers of metal ions those containing pyridine building fragments have attracted considerable attention. Introduction of the pyridine moiety strongly influences the thermodynamic properties by increasing conformational rigidity and changing their basicity. Here, we discuss, the complexation of conformationally rigid, pyridine-based, four-fragment macrocycles [2] with the some alkali (Li + , Na + and K + ) and doubly-charged alkaline earth (Be 2+ , Mg 2+ and Ca 2+ ) metal cations in the gas phase and in acetonitrile solution. Gas phase molecular structures and complexation energies were calculated by the B3LYP/6-311+G(3df, 2p)//B3LYP/6-31G(d) method. The solvent effects were assessed using the polarized continuum method (PCM). It has been shown that investigated macrocyclic compounds are good complexing and very selective ligands exhibiting gas phase cation affinities laying in the range between 58.5 kcal mol-1 and 553.8 kcal mol-1 . References: [1] R. M. Izatt, J. S. Bradshaw, S. A. Nielson, J. D. Lamb, J. J. Christensen, D. Sen, Chem. Rev., 1985, 85, 271-339. [2] I. Despotović, New J. Chem., 2015, 39, 6151-6162.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA