ABSTRACT
Abstract ................................................................................................. 398 13.1 Introduction ................................................................................ 398 13.2 Reaction Mechanism from Quantum Simulation
Point of View ............................................................................. 402 13.3 Synthesis of Model Compound, the Way to Validate
the Computer Simulations .......................................................... 413 13.4 Conclusions ................................................................................ 417 Keywords .............................................................................................. 418 References ............................................................................................. 418
DUMITRU POPOVICI*
Laboratory of Polycondensation and Thermostable Polymers, “Petru Poni” Institute of Macromolecular Chemistry, 41 A Grigore Ghica Voda Alley, 700487 Iasi, Romania
*E-mail: dumitru.popovici@icmpp.ro
ABSTRACT
Reaction mechanism of the partially alicyclic polyimides base on bicyclo2,2,2-oct-7-ene-2,3,5,6-tetracarboxylic dianhydride-BOCA was investigated on an aniline model compound using quantum simulation at density functional theory B3LYP level. For each stage of reaction, the energetic profile was determined. The obtained results are in good correlation with the experimental observation. Synthesis of the model compound and isolation of the intermediate products was confirmed by spectroscopic methods (H1-RMN and FT-IR). The good correlation between the theoretical calculations and the experimental results confirm that using the computational models of molecular design the reaction parameters can be adjusted to obtaining new compounds, thus reducing costs and engineering time.
