M. I. Terebinska, O. V. Filonenko, O. I. Tkachuk, A. M. Datsyuk, V. V. Lobanov
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引用次数: 0
Abstract
The electronic and spatial structure of 3,4-ethylenedioxythiophene oligomer containing 12 units (E12) in 0, +1, +2, +3, and +4 charge states has been calculated by the method of density functional theory (B3LYP 6-31 G**). It is shown that electron conductivity in the oxidized oligomer E124+ is provided by two bipolarons at the ends of the chain.
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Theoretical and Experimental Chemistry is a journal for the rapid publication of research communications and reviews on modern problems of physical chemistry such as:
a) physicochemical bases, principles, and methods for creation of novel processes, compounds, and materials;
b) physicochemical principles of chemical process control, influence of external physical forces on chemical reactions;
c) physical nanochemistry, nanostructures and nanomaterials, functional nanomaterials, size-dependent properties of materials.
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