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...

a novel pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [co(no3)2].6h2o has been obtained by the reaction of pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. the structures of [co(pydc)(phen)(h2o)](pydch2).4h2o receptors, and their complexes were optimized using dft method at the b3lyp/3-21g** level. the highest occupied molecular o...

in this paper, the structural properties of c20 and c12b8 fullerene interacting with glycine based onthree active sites of glycine and one c atom or one b atom in c12b8 were analyzed through thedensity functional theory. it was found out that the binding of glycine to c12b8 generated a complex.our results were extremely relevant in order to identify the potential applications of functionalizedc...

the aim of the present study was to prepare new cluster (b6c4si) as an antibiotic carrier. density functional theory (dft) method at the b3lyp level of theory in conjugate with the 6-311g** basis set was used to evaluate the interaction between b6c4si cluster and penicillin. binding parameters, homo, lumo and homo- lumo gap were calculated. results show the ‍ b6c4si homo–lumo gap value of 0.13...

the density of state and the natural bond orbital calculations were carried out to study theoxidation of co on au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. chemisorption of o2 and co on the nano cluster led to change in energy,density of state and its thermodynamic properties. we calculated the energy band gap between thehighest occupied...

We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...

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...

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...

The aim of the present study was to prepare new cluster (B6C4Si) as an antibiotic carrier. Density functional theory (DFT) method at the B3LYP level of theory in conjugate with the 6-311G** basis set was used to evaluate the interaction between B6C4Si cluster and Penicillin. Binding parameters, HOMO, LUMO and HOMO- LUMO GAP were calculated. Results show the ‍ B6C4Si HOMO–LUMO gap value of 0.13...

Metal–dithiolene complexes form very attractive categories of molecular metals and superconductors. They can have various oxidation states and can range from electron acceptors to donors. The first observation of metallic behavior in crystalline metal– dithiolene complexes was reported for Li0.75[Pt(mnt)2]?2H2O [mnt~maleonitriledithiolate; Scheme 1] by Underhill et al. in 1981. The conduction p...