Molecular mobility of Cu(II) and Zn(II) complexes of various shapes in water according to molecular dynamics simulation

Abstract

In the present study the behavior of Cu(II) and Zn(II) complexes with ethylenediamine and 2,2′:6′,2′′ terpyridine in an aqueous environment was studied by classical MD simulations. Special attention was paid to the effect of Cu²⁺ for Zn²⁺ substitution on complex water surroundings and mobility. The replacement of a metal ion affects the structure of the complex water environment only in the vicinity of its location. However, it changes such a characteristic as the lifetime of a water molecule in the first coordination shell of a metal which can significantly affect the mobility of the complex. Moreover, the degree of influence on translational and rotational mobility can be different.

Keywords:

• Molecular dynamics simulations
• organic metal ion complexes
• Cu(II)
• Zn(II)
• aqueous solution

Acknowledgment

A.V. Egorov acknowledges the support from Saint-Petersburg State University grant 104236506.

Disclosure statement

No potential conflict of interest was reported by the authors.