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The paper verifies our recently described NMR approach for the determination of interaction sites  between a heterocyclic ligand and magnesium ions. The method is based on the comparison of  chemical  shifts  of  condensed  pyrazole  derivative  before  and  after  the  complexation  with  magnesium salt and is supported by DFT (B3LYP/6-31G(d,p) level of theory, CPCM solvation  model, GIAO method) and classical molecular dynamics theoretical calculations.

Possible interactions between fused pyrazole derivative and magnesium ions - NMR experiments and theoretical calculations (16-9427QP)
Kornelia Czaja, Jacek Kujawski, Urlich Girreser, Jarosław J. Panek, Marek Doskocz and Marek K. Bernard
pp. 22 - 43
received Oct 11 2015; accepted Jan 27 2016; published May 1 2016;