Quantum chemical simulation of homopolycondensation of aromatic o-ketocarboxylic acid pseudochloroanhydrides
| Autor: | O. V. Matsevich, V. M. Yanborisov, Z. S. Samigullina |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Activation energy
010402 general chemistry 010403 inorganic & nuclear chemistry Photochemistry Supermolecule 01 natural sciences 0104 chemical sciences Catalysis Inorganic Chemistry Solvent Nitrobenzene Active center chemistry.chemical_compound Monomer chemistry Materials Chemistry Physical and Theoretical Chemistry Solvent effects |
| Zdroj: | Journal of Structural Chemistry. 57:855-861 |
| ISSN: | 1573-8779 0022-4766 |
| DOI: | 10.1134/s0022476616050024 |
| Popis: | Within the supermolecule theory, the intermolecular interaction of a monomer, a catalyst, and a solvent involved in the polycondensation of aromatic o-ketocarboxylic acid pseudochloroanhydrides is simulated. A transition state is found in the dimerization reaction of the simplest representative of the class of 3-chloro-3-phenylphthalylidene monomers under study. It is established that a solvent molecule (nitrobenzene) can coordinate through the functional chlorine atom of 3-chloro-3-phenylphthalylidene, 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-phenylphthalylidene slightly lowers as compared to that in the gas phase. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|