| Autor: |
Tomilin, O. B., Muryumin, E. E., Rodionova, E. V., Fomina, L. V. |
| Zdroj: |
Russian Journal of Physical Chemistry; Jul2022, Vol. 96 Issue 7, p1506-1512, 7p |
| Abstrakt: |
Patterns of p-electron conjugation in cylindrical carbon nanostructures are studied. It is shown that the non-planar character of their carbon framework allows the formation of a conjugated system of р‑electrons different from a π-electron conjugated system. A fundamental characteristic of in-plane electron conjugation is the formation of a nodal lower bonding molecular orbital. It is established that the interaction between р-electrons in molecules with a nonplanar carbon framework produces unoccupied molecular orbitals that are characterized by specific localization of electron density and can participate in processes generated by external physical fields. Using the Hartree–Fock method with the 3-21G basis set and the DFTB3LYP theory with the 6-31G basis set, it is shown that in-plane conjugation, the value of which falls along with the dimension of carbon polygons, occurs between р-electrons in carbon nanorings with condensed 4-, 5-, and 6-membered rings. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
Full text from SpringerLink