Thermochemical insight into green chemistry processes: experiment and ab initio calculations [Elektronische Ressource] / by Alexey V. Toktonov

Thermochemical insight into green chemistry processes: experiment and ab initio calculations [Elektronische Ressource] / by Alexey V. Toktonov

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THERMOCHEMICAL INSIGHT INTO “GREEN CHEMISTRY” PROCESSES: EXPERIMENT AND AB INITIO CALCULATIONS A THESIS submitted for the Degree of Doctor of Philosophy (Ph.D.) of the Mathematics and Nature Science Department of Rostock University by Alexey V. Toktonov, born in 25.05.1977, in Ulan-Ude (Russian Federation) from Rostock Rostock, 21.04.2009 THERMOCHEMISCHE EINSICHT IN EINIGE “GREEN CHEMISTRY” PROZESSE: EXPERIMENT UND AB INITIO BERECHNUNGEN DISSERTATION zur Erlangung des akademischen Grades Doctor rerum naturalium (Dr. rer. nat.) der Mathematisch-Naturwissenschaftlichen Fakultät der Universität Rostock vorgelegt von Alexey V. Toktonov, geb. am 25.05.1977 in Ulan-Ude (Russische Föderation) aus Rostock Rostock, 21.04.2009 1 Gutachter: Prof. Dr. Armin Börner (Institut für Chemie der Universität Rostock) 2 Gutachter: PD Dr. Sergey P. Verevkin (Instin Tag der mündlichen Prüfung: 07.04.2009 Tag der Verteidigung: 21.04.2009 ACKNOWLEDGEMENTS I would like to express my sincere gratitude to my scientific adviser PD Dr. Sergey P. Verevkin for his continuous and patient guidance, advice and support. He guided me all this time and in many respects his energy resulted to this thesis. I would also like to thank Dr. Vladimir N.

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THERMOCHEMICAL INSIGHT INTO
“GREEN CHEMISTRY” PROCESSES:
EXPERIMENT AND AB INITIO
CALCULATIONS


A
THESIS
submitted for
the Degree of Doctor of Philosophy (Ph.D.)
of the Mathematics and Nature Science Department of
Rostock University




by
Alexey V. Toktonov,
born in 25.05.1977, in Ulan-Ude (Russian Federation)
from Rostock



Rostock, 21.04.2009



THERMOCHEMISCHE EINSICHT
IN EINIGE “GREEN CHEMISTRY” PROZESSE:
EXPERIMENT UND AB INITIO
BERECHNUNGEN




DISSERTATION
zur
Erlangung des akademischen Grades
Doctor rerum naturalium (Dr. rer. nat.)
der Mathematisch-Naturwissenschaftlichen Fakultät
der Universität Rostock




vorgelegt von
Alexey V. Toktonov,
geb. am 25.05.1977 in Ulan-Ude (Russische Föderation)
aus Rostock



Rostock, 21.04.2009









































































1 Gutachter: Prof. Dr. Armin Börner (Institut für Chemie der Universität Rostock)
2 Gutachter: PD Dr. Sergey P. Verevkin (Instin

Tag der mündlichen Prüfung: 07.04.2009
Tag der Verteidigung: 21.04.2009 ACKNOWLEDGEMENTS
I would like to express my sincere gratitude to my scientific adviser PD Dr.
Sergey P. Verevkin for his continuous and patient guidance, advice and support.
He guided me all this time and in many respects his energy resulted to this
thesis. I would also like to thank Dr. Vladimir N. Yemel’yanenka for his valuable
and immediate assistance in computations and calorimetric experiments.
Deep appreciation is due for all present and former colleagues of PD Dr. Sergey P.
Verevkin‘s working group and all colleagues of Physical Chemistry Department in
Rostock, and especially for head of Physical Chemistry Department in Rostock
University, Prof. Dr. Andreas Heintz, for friendly and working atmosphere.
Special thanks to co-workers of Leibnitz-Institute of Catalysis in Rostock,
especially to Prof. Dr. Udo Kragl and Prof. Dr. Armin Börner for their valuable
help in the enzyme-catalyzed polymer chemistry and hydrogenation chemical
processes respectively.
Author expresses sincerely thanks to researchers of laboratory of Condensation
Polymers in A.N. Nesmeyanov Institute of Organoelement Compounds (Moscow,
Russian Academy of Sciences), especially to Prof. Dr. Yakov S. Vygodskii for the
professional advice, valuable support and help in organisation of the experiments
in synthesis of polyamidines.
Also, my deep appreciation is due for head of laboratory of Chemistry of Natural
and Synthetic Polymers in Baikal Institute of Nature Management (Ulan-Ude,
Siberian Branch of Russian Academy of Sciences), Prof. Dr. Dmitry M. Mognonov
and co-workers, especially for Dr. Zhanna P. Mazurevskaya and Dr. Svetlana O.
Botoeva for their support.
In conclusion, I would like to thank the Research Training Group 1213
(Graduiertenkolleg) of German Science Foundation (Deutsche Forschungs-
gemeinschaft) for the financial support.











i
ii LIST OF PAPERS
This thesis is a summary of the following papers:

1. Toktonov, A. V.; Mognonov, D. M.; Mazurevskaya, Zh. P.; Botoeva, S. O.
Synthesis of Polyamidines based on Aromatic Bis(imidoyl) Chlorides in
Solution, Polymer Science, Ser. A 2006, 48(1), 1–10.

2. Verevkin, S.P.; Toktonov, A.V.; Chernyak, Y.; Schäffner, B.; Börner, A. Vapour
pressure and enthalpy of vaporization of cyclic alkylene carbonates, Fluid
Phase Equilibria 2008, 268, 1-6.

3. Verevkin, S.P.; Emel'yanenko, V.N.; Toktonov, A.V.; Chernyak, Y.; Schäffner,
B.; Börner, A. Cyclic alkylene carbonates. Experiment and first principle
calculations for prediction of thermochemical properties, J. of Chemical
Thermodynamics 2008, 40(9), 1428-1432.

4. Emel'yanenko, V.N.; Toktonov, A.V.; Kozlova, S.A.; Verevkin, S.P.; Andrushko,
V.; Andrushko, N.; A. Börner. Structure-Energy Relationships in Unsaturated
Esters of Carboxylic Acids. Thermochemical Measurements and ab Initio
Calculations, J. Physical Chemistry A 2008, 112(17), 4036–4045.

5. Verevkin, S.P.; Emel'yanenko, V.N.; Toktonov; A.V.; Duwensee, J.; Kragl, U.;
Schick, C. Thermodynamics of Sebacic Acid and Butandiol-1,4 and their
Biocatalytic Polymerisation, Industrial&Engineering Chemistry Research,
2008, in press.

6. Verevkin, S.P.; Toktonov; A.V.; Emel'yanenko, V.N.; Goodrich, P.; Hardacre, C.
Thermochemistry of Ionic Liquid-Catalysed Reactions. Theoretical and
Experimental Study of the Beckmann Rearrangement- Kinetic or
Thermodynamic Control? Industrial&Engineering Chemistry Research 2009,
submitted.

7. Verevkin, S.P.; Emel'yanenko, V.N.; Toktonov; A.V.; Börner, A.; Heller, D.
Asymmetric Hydrogenation of Non Functionalized Olefins in Propylene
Carbonate – Kinetic or Thermodynamic Control? Industrial&Engineering
Chemistry Research 2009, submitted.

8. Verevkin, S.P.; Emel'yanenko, V.N.; Toktonov; A.V.; Leol’ko, A.; Duwensee, J.;
Kragl, U.; Sarge, S. Thermochemical and Ab Initio Studies of Biodiesel Fuel
Surrogates: 1,2,3-Propanetriol Triacetate, 1,2-Ethanediol Diacetate, and 1,2-
Ethanediol Monoacetate. Industrial&Engineering Chemistry Research 2009,
accepted.
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