The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

The electronic structure and photophysical properties of (C=C)TTP(2+) (TTP = tetra-p-tolylporphyrin) were scrutinized by using quantum mechanical calculations and transient absorption spectroscopic measurements. When compared to a metalloporphyrin, the presence of the C=C unit in (C=C)TTP(2+) causes a splitting of the degenerate LUMO and a large decrease in the HOMO-LUMO gap, while the 2+ charg...

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

The efficiency of dye-sensitized solar cells (DSCs) depends critically on the electronic structure of the interfaces in the active region. We employ recently developed dispersion-inclusive density functional theory (DFT) and GW methods to study the electronic structure of TiO2 clusters sensitized with catechol molecules. We show that the energy level alignment at the dye-TiO2 interface is the r...

Small monovalent ions are able to polarize carbonaceous nanostructures significantly. We report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density functional theory is employed to compute electronic energy levels. We show that the lowest unoccupied molecular orbital (LUMO) of an alkali ion (Li(+), Na(+)) fits between t...

The research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. These materials are promising for optoelectronic device technology such as solar cells. On the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The co...

We report here the synthesis of three novel pi-conjugated heterocyclic mixed trimers that contain two electron-donating 3,4-ethylenedioxy-2-thienyl (EDOT) units covalently attached to a central proquinoid electron-accepting thienopyrazine moiety (two of these narrow-HOMO-LUMO gap D-A-D compounds also bear hexyl side chains attached either to the outermost alpha positions of the EDOT end rings o...

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...

Heteroleptic (CN)2Ir(acac) (C ∧N = 4-CBppy (1); 5-CBppy (2), 4-fppy (4) CB = ortho-methylcarborane; ppy = 2-phenylpyridinato-C,N, 4-f ppy = 2-(4-fluorophenyl)pyridinato-C,N, acac = acetylacetonate) complexes were prepared and characterized. While 1 exhibits a phosphorescence band centered at 531 nm, which is red-shifted compared to that of unsubstituted (ppy)2Ir(acac) (3) (λem = 516 nm), the em...