Prediction of structures and properties of polymers by means of high-precision quantum chemical and statistical mechanical calculations and its experimental verification

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Polymers including ethylene imine, N-methylethylene imine, and ethylene sulfide units have been synthesized and fully characterized. The experimental results were compared with theoretical predictions derived previously from ab initio statistical mechanics. Polymers with complicated characteristic groups in the main chain, for example, aliphatic and aromatic polyesters, polythioesters, polydithioesters, and polyphosphines (polyphosphiranes), have also been treated here. Some were molecularly characterized by a variety of theoretical and experimental techniques, and others were molecularly designed by ab initio statistical mechanics and then actually synthesized and characterized to verify the theoretical predictions. Structure-property relationships of these polymers were elucidated mainly in terms of their conformational characteristics.