M06-2X functional was employed to study halogen-π interactions in X-C2-Y…C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono- or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calc...

The group theoretical analysis of the electronic structure of l,4-dihydro-l,4-bis (dicyanoinethylene)triptycene leads to an interesting but rarely documented notion, "charge transfer transition for symmetry forbidden charge transfer interaction" , which was supported by the substituent effects on the charge transfer band shifts. The substituent effects on the charge transfer band shifts were al...

the charge transfer (ct) complex formation of benzonitrile as acceptor with the aromatic donors o-, m-, p-xylene and ethylbenzene in ccl4 solutions is investigated by chemical shift measurements relative to an external reference. the equilibrium parameters, q and dad of their weak molecular complexes, as found numerically modified cresswel- allred (c-a) method, is compared with graphically scat...

stability of the π-π stacking interactions in the ben||substituted-coronene and hfben||substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben and hfben are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four x groups, and x= nh2, ch3, oh, h, f, cf3, cn and no). ...

This study investigated theoretical photoinduced charge transport in a bulk heterojunction (BHJ) solar cell controlled by an external electric field. Our method for visualizing charge difference density identified the excited state properties of photoinduced charge transfer, and the charge transfer excited states were distinguished from local excited states during electronic transitions. Furthe...

The charge-transfer complexation reaction between iodine and dibenzo- 18-crown- 6 (DB18C6) has been studied spectrophotometrically in chloroform solution at different temperatures. The resulting donor-acceptor complex was formulated as (DB 18C6…I )I . The spectrophotometric results , as well as the conductivity measurements, indicated that the gradual release of tiiodide ion from its contac...