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Information × Registration Number 0220U101216, 0118U001427 , R & D reports Title Modeling processes of physicochemical modification of oxide and carbon nanosystems of different sizes and dimensions under conditions of external factors influence popup.stage_title Head Lobanov Viktor V., Registration Date 05-01-2020 Organization Chuiko Institute of Surface Chemistry of NAS of Ukraine popup.description2  Analysis of the results of quantum-chemical calculations (PDF, B3LYP, 6-31 G **) of the structure and properties of the intermolecular complexes of 3,4-ethylenediethoxithiophene (EDOT) oligomers (SSOT) showed that: (1) the molecules of the oligomers EDOT and SS do not remain parallel to each other in the formation of the complex, but rather, with increasing chain length, the first gradually bends around the anionic unit SS; (2) the charge distribution in the EDOT and SS oligomer complexes indicates the presence of two separated polarons at the two ends of the chain, and the asymmetry in the charge distribution also implies the curved helical structure of the formed complex; (3) analysis of the molecular orbitals of the EDOT: SS complexes and the energy gap between HOMO and LUMO indicate the electronic nature of the electrical conductivity of the complexes; (4) the simulated optical spectra are very similar to the experimentally obtained spectra and confirm the experimentally established conductive nature of the PEDOT: PSS complex. (VV Lobanov, MI Terebinskaya). Product Description popup.authors Gichan Olga I. Gavryliuk Oleksandr O. Grebenyuk Anatoliy H. Demianenko Eugeniy M. Kanevskyi Vasyl I. Karpenko Oksana S. Korochkova Taisiya Ye. Kravchenko Andrii A. Pokutnyi Sergii I. Rozenbaum Viktor M. Semchuk Oleksandr Yu. Smirnova Olesia V. Terebinska Mariya I. Tkachuk Olga I. Filonenko Oksana V. Shkilov Victor P. popup.nrat_date 2020-04-02 Close