From computational studies on the mechanism
of the formation of organic meterocyclic
compounds to spin crossover studies in
PhD thesis, University of Glasgow.
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Understanding with the use of computational tools the mechanism of reactions in
organic chemistry or the electronic transitions in solid state is a quite challeng-
ing problem. The main methods utilised for this research are Density Functional
Theory (DFT) and time dependent DFT. The software utilised is GAUSSIAN03
for the reaction mechanism studies and CRYSTAL06 for the study of the spin
crossover transition in a Prussian Blue analogue.
In chapter 2, we investigate the first two reaction steps of the synthesis reaction
mechanism of Dihydro-Imidazo-Phenathridinium (DIP) derivatives, which are a
novel class of compounds that intercalate DNA, possessing anticancer properties.
In chapter 3, we examine the last step of the DIP synthesis reaction, which is a
hydride transfer, in particular it is considered the solvent effect on the excitation
energies of the molecules involved in the hydride transfer.
In chapter 4, we consider the hydride transfer reaction of heteroaryl-dimethylbenz-
imidazoline derivatives (HDBMZ-H) with benzyl-carbamoylpyridinium (BCPY)
and benzyl-nitrosoquinolinium (BNIQ) ions.
In chapter 5, we study the spin crossover transition (SCO) in the CsFeII[CrIII(CN)6]
Prussian Blue analogue. This transition can be induced experimentally by varia-
tions of temperature or pressure and more light on this mechanism can be useful in
information processing and display technologies. Those fields, in fact can benefit
from the application of molecular electronic bistabilities in which the SCO phe-
nomenon can be classified.
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