Theoretical study of the bridging effect on the charge carrier transport properties of cyclooctatetrathiophene and its derivatives

Dynamical Treatment of Charge Transfer through Duplex Nucleic Acids Containing Modified Adenines

“…Moreover, future investigation using different amounts of exact exchange in the density functional may help to rule out effects of large electron self-interaction errors. 33,34 (2) The large fluctuations in the transfer integral values obtained in this work for different representative structures point out the need to explore more configurations, with a longer dynamics and/or a finer sampling. (3) We should remember at this point that we did not simulate exactly the experimental sequences and a viable hypothesis is that sequence effects emerge to determine the efficiency of the considered chemical transformations for what concerns the rate of charge transfer.…”

Electronic structure, aromaticity and spectra of hetero[8]circulenes

“…Moreover, the energy of p-stacking interactions estimated in terms of the density functional theory (DFT) strongly depends on the extent to which the non-local Hartree ± Fock orbital exchange 62 is taken into account since the contribution of the latter to the M06-2x functional is rather high (54%). 63 Therefore, the stabilization energy of the dimer A1 of OTC calculated in the study 61 is apparently substantially overestimated because of the overestimation of the orbital exchange.…”

“…However, the stabilization energy of the dimer A1 of OTC estimated 61 at the M06-2x/6-31+G(d,p) level of theory is 722.5 kcal mol 71 , which is almost twice higher compared to the results of our calculations. 57 It is difficult to explain this difference in the energy estimates because the algorithm of calculations employed in the study 61 was not described in detail. In particular, it is unknown whether the correction for basis set superposition errors and the zero-point energy correction were applied.…”

Toward design of high-performance optoelectronic materials: comparative theoretical studies on the photophysical and charge transport properties of fluorene-based compounds

“…Furthermore, reorganization energy (k) should be taken into account to assess the degree of geometrical relaxation of molecule in the process of charge transport. Note that the smaller value of the reorganization energy means the stronger rigidity of molecule and further the easier charge transport [77,78]. The values of EA, IP, and k estimated are listed in Table 5 Figure S2-S5 of Supporting Information.…”