Mathematisch-Naturwissenschaftliche Fakultät

Institut für Chemie

Fachgebiet: Physikalische Chemie

Betreuer: PD Dr. Sergey Verevkin

Alexey Toktonov
(e-mail: )

Thermochemical Insight into "Green Chemistry" Processes. Experiment and Ab Initio Calculations.

This work is addressed to the experimental investigation, analysis, and predicting of energetic effects of chemical reactions, which are aimed for generating a broad and reliable database of enthalpies of formation.

Such database is required in order to get insight into quantitative structure-energy relationships in organic compounds in terms of group-additivity values. Enthalpies of formation in the gaseous phase were calculated using ab initio calculations.

The thesis consists of 8 Chapters (the Chap. 1 is Preface). Thermodynamic properties of some perspective “green solvents” were studied, such as alkylene carbonates (Chap. 2 and 3) and ionic liquids (Chap. 4).

The subject under study was restricted to several examples of their application in green chemical processes, where the main common rules of thermodynamics and kinetics have been used as important tool for optimization of sustainable chemical processes (including polycondensation in Chap. 5 and 6 and bio-fuels as renewable energy resource in Chap. 7 and 8).

Chemical processes under study include reaction of hydrogenation of some naphthalene derivatives; typical Beckmann rearrengement of some oximes; and some catalyzed polycondensation reactions in the synthesis of polyesters and polyamidines.