Oxasmaragdyrin boron complexes were prepared and applied in DSSCs. The HOMO-LUMO energy gap analyses and theoretical calculations revealed that these expanded porphyrins are ideal sensitizers for DSSCs. A device containing oxasmaragdyrin-BF2 as the sensitizer achieves an energy conversion efficiency of 5.7%.

A series of variable band-gap donor–acceptor–donor (DAD) chromophores capped with platinum(II) acetylide units has been synthesized and fully characterized by electrochemical and photophysical methods, with particular emphasis placed on probing triplet excited state properties. A counter-intuitive trend of increasing fluorescence quantum efficiency and lifetime with decreasing excited state ene...

The non-classical KP(6)Mo(18)O(73) heteropolyanion has been studied by the density functional theory (DFT) method, and the calculated geometry compares well with the experimental one. In fully oxidized [KP(6)Mo(18)O(73)](7-) state, the d(xy)-orbitals centered at eight "belt" Mo sites in the lower part of the "basket" are the major contributors to the LUMO and LUMO+1, while the LUMO+2 orbital is...

in this work, the effects of as-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (bnnts) is investigated. the structural parameters, quantum properties involving:bond length, bond angle, homo-lumo orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and nmr parameters of bnnts are calculated at...

The research in the organic π-conjugated molecules and polymers based on thiophenehas become one of the most interesting topics in the field of chemistry physics and materials science. 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 ...

We studied the UV-vis absorption and fluorescence in solution/solid states of [n]cycloparaphenylene ([n]CPP: n = 9, 12, 14, 15, and 16), and conducted theoretical studies to better understand the experimental results. The representative experimental findings include (i) the most intense absorption maxima (λ(abs1)) display remarkably close values (338-339 nm), (ii) the longest-wavelength absorpt...

The nonlinear optical properties of new tetrathiafulvalenes and 1,3-dithioles have been studied using first principle methods. The higher hyperpolarizabilities of the extended 1,3-dithioles compared to Tetrathiafulvalene analogs are explained on the basis of the less localized HOMO of the former giving rise to higher transition dipole moments and a more pronounced decrease of the HOMO-LUMO gap ...

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...