Substituent Effects in Oxygenated Monocyclic Aromatic Hydrocarbons: Ab Initio Based Group

842 Pages·2002·21.45 MB·English

Substituent Effects in Oxygenated Monocyclic Aromatic Hydrocarbons:
Ab Initio Based Group Additivity
Substituenteffecten in zuurstofbevattende monocyclische aromatische koolwaterstoffen:
ab initio gebaseerde groepsadditiviteit
Alper Ince
Promotoren: prof. dr. M.-F. Reyniers, prof. dr. ir. G. B. Marin
Proefschrift ingediend tot het behalen van de graad van
Doctor in de ingenieurswetenschappen: chemische technologie
Vakgroep Materialen, Textiel en Chemische Proceskunde
Voorzitter: prof. dr. P. Kiekens
Faculteit Ingenieurswetenschappen en Architectuur
Academiejaar 2016 - 2017
ISBN 978-94-6355-023-9
NUR 952
Wettelijk depot: D/2017/10.500/58
EXAMENCOMMISSIE
Prof. dr. Daniël De Zutter [chairman]
Vakgroep Informatietechnologie
Faculteit Ingenieurswetenschappen en Architectuur
Universteit Gent

Prof. dr. ir. Guy B. Marin [promotor]
Vakgroep Materialen, Textiel en Chemische Proceskunde
Laboratorium voor Chemische Technologie
Faculteit Ingenieurswetenschappen en Architectuur
Universteit Gent

Prof. dr. Marie-Françoise Reyniers [promotor]
Vakgroep Materialen, Textiel en Chemische Proceskunde
Laboratorium voor Chemische Technologie
Faculteit Ingenieurswetenschappen en Architectuur
Universteit Gent

Prof. dr. ir. Nikolaos G. Papayannakos
Department of Chemical Engineering and Technology
School of Chemical Engineering
National Technical University of Athens

Prof. dr. ir. Pierre-Alexandre Glaude
Laboratoire Réactions et Génie des Procédés
National Polytechnic Institute of Lorraine
Prof. dr. Toon Verstraelen
Vakgroep Fysica en Sterrenkunde
Centrum voor Moleculaire Modellering
Faculteit Wetenschappen
Universteit Gent

Prof. dr. ir. Maarten K. Sabbe
Vakgroep Materialen, Textiel en Chemische Proceskunde
Laboratorium voor Chemische Technologie
Faculteit Ingenieurswetenschappen en Architectuur
Universteit Gent

Dr. ir. Hans-Heinrich Carstensen
Vakgroep Materialen, Textiel en Chemische Proceskunde
Laboratorium voor Chemische Technologie
Faculteit Ingenieurswetenschappen en Architectuur
Universteit Gent
Acknowledgements
Production of the scientific work and its narration in the form of a Ph.D. dissertation has been
an overwhelming experience for me in many ways. So many nice people have been there to
witness and support me in this period and I would like to show my thankfulness to them
through a few words.
First and foremost, I would like to express my sincere gratitude to my advisors, Professors Guy
B. Marin and Marie-Françoise Reyniers for giving me the opportunity to do Ph.D. research in
the Laboratory for Chemical Technology. I appreciate the time I spent working with them, at
both a professional and personal level. I would like to thank them very much for encouraging
me and inspiring me throughout this experience.
Besides my advisors, I would like to thank the members of the Doctoral Examination Board
for accepting to review this Ph.D. thesis. Their insightful comments, questions and suggestions
led to significant improvements in the quality of the final manuscript.
I am very grateful to have senior scientist Dr. Hans-Heinrich Carstensen as a coach during this
Ph.D. work. In this period, he has shown continuous support for this Ph.D. dissertation and
related research. His guidance and immense knowledge contributed a lot to this study, during
the time of both the research and the writing of this thesis. I believe that without his
contributions, the presented research would not have the quality it currently possesses. Having
him as an office mate has been extremely fortunate for me in terms of both personal and
professional development.
I would like to particularly thank Prof. Dr. Ir. Maarten Sabbe, firstly because he has been a
very good friend and an outstanding scientist. He has been one of the most important people
in my support system during my Ph.D. period. With his ideas, I had the chance to overcome
the problems I had, particularly regarding bash/awk scripting and fixing the large number of
problems that arose regarding the application of codes that were previously written in LCT to
the species of interest in this Ph.D. work. Moreover, his experience in developing group
additive parameters for kinetics have particularly been very helpful in improving the quality
of the work.
I appreciate the assistance and friendship of all my colleagues and administrative staff at LCT,
which proved to be more than valuable. Their presence has been very supportive for me during
these years of struggle. Their friendship rendered my stay in the beautiful city of Ghent more
meaningful. Among all these valueable people, a special thanks goes to Aditya Dharanipragada
Naga Venkata Ranga, Roxanne Hubesch, Chanakya Ranga and Stavros Theofanidis, for the
long conversations about all the uncertainities in life (and the Ph.D.) and their unconditional
friendship. Additionally, I would like to thank “that guy” (Jeroen Poissonnier), Jose Guillermo
Rivera de la Cruz, Kaustav Niyogi, Nils De Rybel, Daria Otyuskaya, Tapas Rajkhowa and
Luis Lozano Guerra who have been there with their ideas and support at different stages of this
Ph.D. work.
I owe my deepest gratitude to Prof. Dr. Deniz Üner for being there for me and showing me the
right way at confusing crossroads of life. I managed to reach this crucial milestone in my life
thanks to her presence and support that has been continuing for more than a decade.
I am also indebted to Prof. Dr. Şakir Erkoç for motivating me to enter the field of
Computational Chemistry. I had the chance to learn the foundations of atomic physics and
electronic structure methods from him and this knowledge has a significant share in bringing
me to the point of completion of this thesis.
As well as the people from Ghent, I got long distance support from my friends from my pre-
Ghent life like Ramazan Oğuz Canıaz who has always been there with me to remind me the
things that we have achieved before and what potentials we do possess whenever I seem to be
blinded with the surrounding difficulties and forget this. Another such friend is Salar Habibpur
Sedani who has welcomed me in Ankara whenever I needed to go back there in the recent
years. His friendship has always been so valuable for me and he never ceased to show his
supportive approach at times of need.
I would like to thank my family for their encouragement and support. I am forever indebted to
them for giving me the opportunities and experiences that have made me who I am. They
selflessly encouraged me to explore new directions in life and seek my own path.
Living in the city of Ghent gave me the chance to meet wonderful people outside the laboratory
as well. The first one of them is Hazal Ceylan who has been with me from the early years of
this Ph.D. journey. With her, we stayed together like brother and sister against all the odds in
a foreign country we did not know much about where nobody knew about us and we knew
about nobody in the beginning. Then, we started to discover what is going on around us and
now, we consider Ghent as our home. I have had numerous thunderstorms during this Ph.D.
thesis since the very early days and during our long phone conversations, she has been insisting
me to not to abandon the boat no matter what and how difficult it gets.
I would like to thank my friend Abdurrahman Gökkaya for being probably the funniest person
around during these years. His high energy and sense of humour was extremely crucial in
getting through the darkest days. With him, we have been through so much and regardless of
how difficult things have become, he was present with something funny to change the mood
and bring positivity.
I would like to thank Wesley Van de Sijpe who has been there to cheer me up with his jokes
even at the darkest times, along with his mature approach to life. Even after my long absences
due to the hard work needed for the thesis, we were coming back like we spent all our days
together. I also cannot forget the events and the dinners we attended with Jelle Behaegel,
particularly in the first years of my stay in Ghent. His friendship has always been so valuable
for me.
The years that I spent for the preparation of this Ph.D. dissertation has been life changing for
me not only because of the scientific and personal experience that I have gained but also in
Ghent, I met my best friend, my love, my fiancée and my wife-to-be Markéta Štěpánová during
this period. I cannot imagine how difficult it would be trying to accomplish completing this
Ph.D. dissertation without her presence, considering how arduous it has been despite all the
support and help I got from her. From the first day that I met her to this very day, she was the
number one person who had the most significant contribution to the maintenance of my