π-Electronic Energy Levels ofo-Benzoquinone

Heteroaromatic π-Stacking Energy Landscapes

In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion contributes significantly to the interaction energy and is complemented by a varying degree of electrostatic interactio...

Structural and Electronic Properties of Novel π-Conjugated Aniline-based Oligomers: A Computational Study

Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were carried out for the oligomers of 3, 4- Ethylenedioxythiophene –Aniline (EDOT-Ani), 3, 4-Ethylenedithiafurane- Aniline (EDTF-Ani) and Thieno [3,4-b] benzene-Aniline (PITN-Ani). Structural parameters, electrical conductivity, spectral properties and electronic properties like ionization potential (IPs), (EAs), HOMO-...

Tailoring Electronic Properties of Graphene by π π Stacking with Aromatic Molecules

Tailoring Electronic Properties of Graphene by π π Stacking with Aromatic Molecules Zengxing Zhang, Helin Huang, Xiaomei Yang, and Ling Zang* Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology & Department of Physics, Tongji University, Shanghai 200092, China Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84108, Unite...

Electronic effects on singlet-triplet energy splittings in aryl-cyclopentadienylidenes

Energy gaps, AXsar (X=E, H and G) (AX.,.,-=lia,„,,,InrX“dpka,) between single (s) and triplet (I) states werecalculated at B3LTP/6-3 I 1.HO" level of theory. Our results showed that electron donating substituents(G = -NHz, -OH. -CH), -F, -Cl and -Br) at phenyl group cause to increase and electron withdrawingsubstiluents (G -CF2. and -NO:) lead to decrease the singlet-triplet energy gaps of Ar -...

γγ → π 0 π 0 and η → π 0 γγ at low energy within the Extended Nambu Jona - Lasinio Model ∗