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1 Polish Journal of Chemistry

1 1998

1 Ladik J. J.

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Prediction of polymers with several optimal physical properties

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Ladik J. J.

tom Vol. 72, nr 7S

1657-1666

First a brief review is given of the ab initio Hartree-Fock and correlation corrected band strycture calculation methods of periodic 1D and 2D polymers. In the 1D case, the extension of the theory to disordered chains leading to the calculation of variable range hopping conductivity of some native proteins is also outlined. In the cases of the ground state properties of (SN)x, for the vibrational and excitonic spectra of organic - and biopolymers good agreement could be obtained with experiment. The same has been achieved for the fundamental gap of different organic polymers, for the bulk modulus of polyethylene and for the hopping conductivity along their main chains of insulin and lysozyme. These examples demonstrate that if one applies sophisticated enough theoretical methods, any kind of physical property of any kind of periodic or non-periodic quasi-1D polymer can be computed in good agreement with experiment. This opens up the possibility to predict polymers with optimal 3-5 non-related properties from a family of polymers with a huge number of members. The prediction of such 'tailor-made' polymers is of course of large practical importance. It is discussed that such a theoretical approach to find polymers with 4-5 optimal properties is much less expensive (and it will be still less expensive in the future) than the classical procedure to synthetize and measure the properties of a larger number of polymers.