Structural and Kinetic Aspects of Reaction Control in a Homogeneous Medium and at Interface

The energetically most favorable reaction pathways have been determined for the hydrogen-bonded "acyl chloride-hydroxyl-containing compound" system. New schemes were established for catalytic processes in a homogeneous medium and at interface. The formation of trimolecular hydrogen-bonded complexes increases the process efficiency. The efficiency of the catalytic process is determined by the geometrical requirements to the reduction of energy expenditure for the transition state. The importance of determining the transition state geometry for each elementary stage of the reaction is shown. The relationship between the free activation energy Delta G(not equal) and half-reaction time t(1/2) was quantified for the first time for bi- and trimolecular reactions. The insurmountable activation barriers for the elementary stages of the reaction were calculated using the B3LYP functional. The reaction control by means of hydrogen bonding is performed by introducing donor-acceptor groups in the system to change the structure of the ground and transition states.