Solvation of Excited Donor-Acceptor Diamine-Dianhydride Complexes

摘要

The elementary step of the polycondensation of aromatic diamines and dianhydrides proceeds through planar reaction complexes [1] with an extremely low energy (less than 1 eV) caused by a specific hydrogen bond in the electronically excited state [2]. The energy of this stage, which has the meaning of the activation energy E_a, is rather sensitive to the solvent nature and decreases with an increase in the polarity of a medium. The solvation effect can be theoretically estimated by the self-consistent reaction field (SCRF) method. The original computational procedure, implemented in the Gaussian09W program package, calculates the energy of a polar molecule in a solvent reaction field.