الفهرس 
An overview of the Density Functional Theory (DFT).Only 14 pages are availabe for public view
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Abstract
In this thesis, we studied theoretically the structure and
stability of magnesium dication solvated by ethylenediamines,
Mg2+nMEDA complexes (n=0,1,2,3 and 4 methyl groups), in gas
phase and their possible fragmentation channels to give the
evidence for the possibility of detecting these complexes using
BMK density functional theory (DFT).
The thesis consists of three chapters as follows:
Chapter 1: presents a general introduction about Mg2+ dications
and nitrogen containing systems such as N,N,N,N’-
tetramethylethylenediamine (TMEDA). Interaction of metal
dications with solvents has been surveyed and indicated that most
studies have concerned with solutions. The formation of ligated
metal dications in the gas phase is difficult due to their separation
to singly charged species.
During the last two decades, some experimental groups
succeeded to observe stable solvated metal dications in the gas
phase, but with large number of solvent molecules to stabilize the
cation centers. Over the last two decades, theoretical calculations
have predicted the possibility of detecting monosolvated metal
dications in the gas phase. This prediction was supported by
recent experimental work.