Abstract
Quantum-chemical CNDO/2 and CNDO/BW methods were used to calculate equilibrium geometry, charge distribution and the total energy of CH 3(OCH 2CH 2) n O-anions when n=0, 1, 2, 3 and of their ionic pairs with Na + as models of active centres of anionic polymerization of ethylene oxide. A high (up to 0·83) and practically independent (of n) degree of charge localization on terminal oxygen and significant donor properties of intra-chain oxygen were established. Cyclic auto-solvates of ionic pairs ( n=1, 3) and complexes of dimethoxyethane were examined as models of the monomer unit of polyethylene oxide with H + and Na + and it was shown that they are useful, in comparison with complex-uncombined forms. Results are in agreement with main mechanisms of anionic polymerization of ethylene oxide.
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