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Journal of Structural Chemistry

2016 year, number 5

Quantum Chemical Simulation of Homopolycondensation of Pseudochloroanhydrides of Aromatic O-Ketocarboxylic Acids

O.V. Matsevich, V.M. Yanborisov, Z.S. Samigullina
Ufa State Petroleum Technological University, Ufa, Russia
Keywords: поликонденсация, учет растворителя, активный центр, переходное состояние, энтальпия реакции, полиариленфталиды, polycondensation, solvent effect, active center, transition state, enthalpy of the reaction, polyarylene phthalides

Abstract

Within the supermolecule theory, the intermolecular interaction of a monomer, a catalyst, and a solvent involved in the polycondensation of pseudochloroanhydrides of aromatic o -ketocarboxylic acids is simulated. A transition state is found in the dimerization reaction of the simplest representative of the class of 3-chloro-3-phenyl phthalylidene monomers under study. It is established that a solvent molecule (nitrobenzene) can coordinate through the functional chlorine atom of 3-chloro-3-phenyl phthalylidene, thus hindering the formation of the active center, and hence, the growth of the polymeric chain. As a rule, in the presence of nitrobenzene the activation energy of the dimerization reaction of 3-chloro-3-phenyl phthalylidene slightly lowers as compared to that in the gas phase.