Publishing House SB RAS:

Publishing House SB RAS:

Address of the Publishing House SB RAS:
Morskoy pr. 2, 630090 Novosibirsk, Russia

Advanced Search

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


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.