Topological Analysis of Theoretical Charge Density of Alkali Metal Cations (LC, Na+, le)ICrown Ether (18e6) Complexes

Subject Areas : Journal of Physical & Theoretical Chemistry

Received: 2015-05-30 Accepted : 2015-05-30 Published : 2010-05-01

Keywords: Molecular graph, QTAIM, Chemical. bond, coordination, Crown ether, Alkali metal,

Abstract :

The DO1(18c6)fi (MwLi. Na. K and I 8c6=18-crown-6) complexes have been chosen as the model systems toinvestigate the nature of chemical bonds between alkali metal cations and large mffitidentaie orgmnic ligands.The B3LYP/6-3I+G(d,p) level of calculation has been used for obtaining equilibrium geernetnes and p(r)functions (electron density distributions). By the aid of fundamental physical theorems implemented inQuantum Theory of Atoms in Molecules (QTAINA), the structures and the physical nature of chemical bondshose been determined for cited species at the mentioned theoretical level. These results establish the metaloxygenin all complexes in this work as ionic. The Li+ shows the coordination number of 3 with Igen crownether and Na and rexhibits the coordination number of 6.

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Topological Analysis of Theoretical Charge Density of Alkali Metal Cations (LC, Na+, le)ICrown Ether (18e6) Complexes