We investigated the electronic properties of N(5)-ethyl flavinium perchlorate (Et-Fl(+)) and compared them to those of its parent compound, 3-methyllumiflavin (Fl). Absorption and fluorescence spectra of Fl and Et-Fl(+) exhibit similar spectral features, but the absorption energy of Et-Fl(+) is substantially lower than that of Fl. We calculated the absorption signatures of Fl and Et-Fl(+) using...

In this paper, the possible interactions between cisplatin Cl2H6N2Pt as an anticancer drug and gallium nitride (Ga12N12) nanocage have been investigated using DFT/b3lyp/lanl2dz(d,p) level of theory. Three different orientations were used to mimic adsorbed on Ga12N12. To investigate interaction mechanism two components, adsorption energies thermodynamic parameters, electronic properties such orb...

to calculation non-bonded interaction of the [cocl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride b18n18 nano ring. thus, the geometry of b18n18 nano ring has been optimized by b3lyp method with epr-ii (electron paramagnetic resonance) basis set and geometry of the [cocl6]3- complex has been optimized at b3lyp method with aldrich’s vtz basis set and stuttgart rsc 1...

In this study, the Schiff base 4-(((1H-imidazol-2-yl)methylene)amino)phenol (3) has been synthesized and structure of compound was characterized by elemental analysis, FTIR, 1H NMR, 13C NMR UV-Vis spectroscopic techniques. Correlation theoretical experimental spectroscopy data examined. The acidity constant calculated using PM6 method in MOPAC2012 program at gas liquid phases 25 °C. Basically c...

For employing computational tools for drug discovery in the area of medicinal chemistry by carbohydrates, methyl α-D-glucopyranoside and its ten acylated derivatives have picked up. At first, HOMO, LUMO, energy gap been obtained DFT method, as well chemical reactivity global descriptors, such softness, electron affinity, ionization potential, electronegativity, hardness, electrophilicity index...

the research in the short-chain organic -conjugated molecules has become one of the most interesting topics in the fields of chemistry. these compounds have become the most promising materials for the optoelectronic device technology. the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. the control of the band gap of th...

(E,E)-1,4-bis(4'-aminostyryl)-2,5-bis(octyloxy)-benzene (6) and its derivative (E,E)-1,4-bis(4'-acetamidostyryl)-2,5-bis(octyloxy)-benzene (7) were synthesized and characterized after alkylation, bromomethylation, Horner-Emmons reaction and reduction from hydroquinone. In order to gain more molecular electronic data, HOMO and LUMO of compound 6 have been calculated by Gaussian 03 W.