Unit:
Κατεύθυνση ΦυσικοχημείαLibrary of the School of Science
Author:
Zois Konstantinos-Pantelis
Supervisors info:
Δήμητρα Τζέλη, Αναπληρώτρια Καθηγήτρια, Τμήμα Χημείας, ΕΚΠΑ
Παναγιώτης Κυρίτσης, Καθηγητής, Τμήμα Χημείας, ΕΚΠΑ
Γεώργιος Σουλιώτης, Καθηγητής, Τμήμα Χημείας, ΕΚΠΑ
Original Title:
Computational studies on the photophysics of Cu-NHC complexes and the chemistry of thiosemicarbazone Co-complexes.
Translated title:
Computational studies on the photophysics of Cu-NHC complexes and the chemistry of thiosemicarbazone Co-complexes.
Summary:
The present work deals with quantum mechanical computational studies on
contemporary areas of inorganic chemistry. More specifically, it is divided into two
themes: 1) the photophysical study (computational and experimental) of certain
complexes of copper, with N-heterocyclic carbenes and 2) the computational study of
some complexes of cobalt with thiosemicarbazones, with emphasis on their chemical
reactivity and magnetic properties.
In particular, in the first section, a series of synthetic and experimental studies of
organometallic complexes of copper, carried out by the author and collaborators
(Inorganic Chemistry laboratory, NKUA), is initially presented, with the aim of developing
molecular systems capable of acting as delayed fluorescence emitters or
phosphorescence emitters in the near-IR. Detailed computational studies using DFT, and
ab initio methodologies follow for the rest of this section. An attempt is made to explain,
in a formal yet attractive way, the dynamics of these systems in their ground as well as
excited states, rationalizing the experimental data and highlighting design principles for
improvement of such systems. In the second section, an extensive study is made using
DFT and ab initio computational methods on some complexes of cobalt with
thiosemicarbazones, synthesized by collaborators in the laboratory of Inorganic and
Organic Chemistry, NKUA. A structural study of the compounds is carried out, from a
computational perspective, using various DFT methods. Proposed mechanistic pathways
for the description of the hydrogen evolution reaction (HER) by these electrocatalysts are
presented. Last, a series of data obtained from ab initio calculations is presented to study
the magnetic properties of these complexes. This is followed by a discussion on the
rationalization of the results and a comparison with the so far obtained experimental data.
Main subject category:
Science
Keywords:
DFT, ab initio, photophysics, NHC, electrocatalysis, magnetic properties
Number of references:
157
File:
File access is restricted until 2026-06-28.
KPZ_MSc_Thesis.pdf
3 MB
File access is restricted until 2026-06-28.
