This paper reports the synthesis, characterization, photophysical and structural properties of the homologous series of good emitting pentacoordinated GaQ'2L complexes 1-3, where Q' is 2-methyl-quinolin-8-olate and L is a phenolate substituted in para position with respect to the oxygen donor atom. A combined approach between the experimental structural analysis (i.e. the molecular fragments in...

Results of classical force field geometry optimizations for twisted graphene nanoribbons with a number of twists N(t) varying from 0 to 7 (the case N(t)=1 corresponds to a half-twist Möbius nanoribbon) are presented in this work. Their structural stability was investigated using the Brenner reactive force field. The best classical molecular geometries were used as input for semiempirical calcul...

We describe the design and synthesis of a new graphene ribbon architecture that consists of perylenediimide (PDI) subunits fused together by ethylene bridges. We created a prototype series of oligomers consisting of the dimer, trimer, and tetramer. The steric congestion at the fusion point between the PDI units creates helical junctions, and longer oligomers form helical ribbons. Thin films of ...

In this study the chemical properties of B6C4Si and C16 Clusters connected vitamin C have been investigated using density functional theory (DFT). NMR parameters and HOMO- LUMO Gap energy are calculated by using density functional method (B3LYP) with 6-311G* basis set. Calculations show that HOMO- LUMO Gap energy of vitamin C decreases after connecting to B6C4Si or C16 cluster decreasing of HOM...

Great effort is geared toward investigation of new materials for solar energy conversion in recent years. Polymeric chromophore assemblies consisting of [Ru(bpy)3](2+) complexes attached to a polystyrene backbone have gained considerable interest in recent years because of their structural flexibility combined with their ability to efficiently capture solar energy and transport the captured ene...

Bacteriochlorophylls (BChls) play an important role as light harvesters in photosynthetic bacteria. Interestingly, bacteriochlorophylls (BChls) a, b, and g selectively tune their visible (Qx) and near IR (Qy) absorption bands by the substituent changes. In this paper, we theoretically study the mechanism for the selective control of the absorption bands. Density functional theory (DFT) and time...

The stability,optimized structure,binding energy,dipole moment and electronic gap of adamantane, C10H16,incorporating cage-centered small atoms and ions (X@cage, where X = Li, Be, Na, Mg, He, and Ne) have been studied at the B3LYP hybrid level of theory. A wide variety of atoms and ions can be encapsulated by adamantane. The complexes are more stable for smaller and more highly charged metallic...