The electronic properties of a single layer of graphite, graphene1)–4) have attracted much attention due to the “relativistic” character of π-electrons near the Fermi level. The energy band structure of graphene exhibits a linear energy dispersion relation around the two inequivalent, hexagonal corners of the first Brillouin zone in the k-space (the K and K′ points).5),6) The wavefunction (Hami...

The minimum energy structures of the Si3C5 and Si4C8 clusters are planar contain tetracoordinate carbons (ptCs). These species have been classified, qualitatively, as global (π) local (σ) aromatics according to adaptive natural density partitioning (AdNDP) method, which is an orbital localization method. This work evaluates these species’ aromaticity, focusing on confirming quantifying their ar...

Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different number of N atoms). The results reveal simultaneous effects of structure and number of Heteroatom on th...

Let F be a number field and K a quadratic algebra over F , i.e., either F × F or a quadratic field extension of F . Denote by G the F -group defined by GL(2)/K. Then, given any cuspidal automorphic representation π of G(AF ), one has (cf. [8], [9]) a transfer to an isobaric automorphic representation Π of GL4(AF ) corresponding to the L-homomorphism LG → LGL(4). Usually, Π is called the Rankin-...

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). ...

To explore the prospect of molecules involving silicon-silicon multiple bonds as nonlinear optical molecular systems, the relationship between the structure and the second hyperpolarizabilities γ of the oligomeric systems composed of carbon and silicon π-structures is investigated using the density functional theory method. It is found that these compounds indicate intramolecular charge transfe...

A series of Pt(II) bipyridyl complexes with different aryl substituents (Ar = naphthyl (1a), anthryl (1b), pyrenyl (1c) and phenothiazyl (1d)) on the fluorenylacetylide ligands are synthesized and investigated. The influence of the aryl substituent on the photophysics of these complexes is systematically investigated by spectroscopic methods and simulated by time dependent density functional th...

Tryptophan is an aromatic amino acid with unique physico-chemical properties. It often encountered in membrane proteins, especially at the level of water/bilayer interface. plays a role protein stabilization, anchoring and orientation lipid bilayers. has hydrophobic character but can also engage many types interactions, such as π–cation or hydrogen bonds. In this review, we give overview trypto...