Pages: 98 - 101
Authors: Kattaev N. T., Ramazonov A. K.
Abstract: In this work, quantum-chemical modelling of copper-containing complex structures formed by complexing a new ion exchanger were performed with a DFT. The binding energy within the models was calculated based on the functional groups of the new ion exchanger. Based on the values of the geometric characteristics of the equilibrium states, the nature of interactions were established in coordination structures
Keywords: ion exchanger, sorption, binding energy, complex structure
1. Каттаев Н. Т., Бабаев Т. М., Мусаев У. Н. Вестник Национального университета Узбекистана. – 4, – 36–38. (2005).
2. URL: http:/www.openmx-square.org.
3. Polina Tereschuk, Juarez L. F. Da Silva. J. Phys. Chem. P. – 116, 24695–24705 – (2012).