| Атауы |
Fig. 5. Dependence of the isotropic spin-spin superfine interaction constants, Aiso, and g-factor, giso, of polarons with spin S = 1/2 and elementary positive charge +e, on the chain length of the polythiophene oligomer, calculated in the Orca package environment using the B3LYP functional together with the EPRNMR module, as well as the EPRII basis sets for 1H and 12S atoms and TZVPP for 32S. The inset shows the 2-mm band EPR spectrum calculated for 12-mer oligothiophene using the EasySpin program and the corresponding data shown in Table 2. The lower and upper dependencies are calculated from Equation (1) with a0 = 0.47 MHz, b = 83.62 MHz, c = 1.17 and a0 = 2.00162, b = 8.71 ∙ 104, c = 5.31. |