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...

The electronic efficiency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that PAH molecules always bind in the interior and at the edge of graphene in the AB stacking manner, and that the b...

It has been proposed that valence-band holes can form robust spin qubits1–4 owing to their weaker hyperfine coupling compared with electrons5,6. However, it was demonstrated recently7–11 that the hole hyperfine interaction is not negligible, although a consistent picture of the mechanism controlling its magnitude is still lacking. Here we address this problem by measuring the hole hyperfine con...

Quantum mechanical calculations have been carried out to determine the structural and electronic properties of the electron donor-acceptor complexes of C60 and C70 with azulene and some of its derivative, viz, 1,3-dichloroazulene, 2-hydroxyazulene and 4,6,8-trimetrhyl azulene. The molecules studied are optimized first with semi-empirical molecular orbital theory at the third parametric level, a...

This article reports the design and synthesis of donor-substituted symmetrical and unsymmetrical benzothiadiazoles (BTDs) of 5-12 type D-π-A-D, D1-π-A-D2, D1-A1-A2-D2, D-A1-A2-D and D-A1-A2-A1-D by Ullmann, Suzuki and cycloaddition-retroelectrocyclization reactions. The photophysical, electrochemical and computational properties were studied and show substantial donor-acceptor interaction. Thei...

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...

Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set. Optimized parameters of the title molecule are well-matched with the experiments. The NLO properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide have been examined with the help of Polarizability...

The current study employs both theoretical and experimental methods to characterize the electronic properties associated with peripheral substitution on asymmetric phenazine and bisphenazine systems. Substituent groups include F, Cl, Br, and NO(2) with substitutions made at different positions on the heteroaromatic rings in order to assess the effects of substituent type as well as substituent ...

Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...

The extended SSH model and Bogoliubov-de Gennes(BdeG) formalism are applied to investigate the electronic properties and stable lattice configurations of C36. We focus the problem on the molecule’s unusual D6h symmetry. The electronic part of the Hamiltonian without Coulomb interaction is solved analytically. We find that the gap between HOMO and LUMO is small due to the long distance hopping b...