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In this paper, density functional theory (DFT) and time dependent DFT (TDDFT) are applied on the calculation of electronic properties of alkyl‐ and aryl‐substituted oligosilanes with conformational defect introduced into their silicon chain. Oligo[methyl(phenyl)silane]s and oligo(dimethylsilane)s up to 10 or 13 mer units, respectively, are treated as model structures by DFT and TDDFT with B3LYP/6–31...
Density functional theory was used for a quantum chemical study of oligo[methyl(phenyl)silylene] structures containing a conformational defect: a kink in the silicon backbone. Oligomers were studied in the neutral state as well as in the form of positive (P+) and negative (P−) polaron quasiparticles. Computations performed using the B3LYP model and the 6-31G(d) basis set revealed that the charge distribution...
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