I-V Curves of an Apigenin Dye and Their Analysis by a New Parabolic Function.

A new parabolic function for I-V curves' analysis has been proposed. The new "analytical tool" provides a simple way to describe photophysical processes at an approximately monolayer surface of a dye-sensitized solar cell. It may now be possible to estimate factors such as hole-electron recombination, surface defects, and electron diffusion at the semiconductor layer.

Supramolecular architecture in 1:1 cocrystal of -carbamothioylacetamide and ,-thiocarbonyldiacetamide from the attempted synthesis of 1,3-diacetyl-2-thioxoimidazolidine-4,5-dione (a thioparabanic acid derivative).

An attempt to synthesize thioparabanic acid as precursor to other fused heterocyclic compounds, by a microwave assisted multistep one-pot reaction yielded a co-crystal of -carbamothioylacetamide (NCTA) and ,-thiocarbonyldiacetamide (NNTCA) which is being reported in this paper. The structure of -carbamothioylacetamide and -thiocarbonyldiacetamide from the attempted synthesis of 1,3-diacetyl-2-thioxoimidazolidine-4,5-dione, CHNOS.CHNOS, has triclinic () symmetry.

Thiol-thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV-vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule.

In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV-vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione-thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data.

The EPR study of Mn(2+) ion doped DADT single crystal produced under high pressure and temperature.

An EPR study on Cu(2+) and VO(2+) doped di ammonium d-tartrate single crystals has been reported in previous papers, but the same host did not accept Mn(2+) ion at the same reaction conditions in previous trials. In this study EPR study of Mn(2+) ion doped di ammonium d tartrate single crystal, (DADT) [(NH4)2C4H4O6], produced in a reactor under high pressure and high temperature. The electronic transitions were determined by the optical absorption spectrum.

The EPR study of Mn(2+) ion doped KBr and VO(2+) ion doped KH2PO4 under high pressure.

In previous works under open atmosphere at various temperatures KBr host crystal never accepted paramagnetic Mn(2+) ion in its lattice, but KH2PO4 host crystal accepted VO(2+) ion in its lattice where K(+) ion substituted with VO(2+). In a series of works using high-pressure reactor at various pressures and temperatures under different gas atmospheres, Mn(2+) ion was inserted in KBr host, and VO(2+) ion was inserted in KH2PO4 host in sites different from those observed in previous works. The best results were obtained for Mn(2+) doped KBr at pressure of 100bars and 50°C under Argon atmosphere, and for VO(2+) doped KH2PO4 at pressure of 100bars and temperature of 50°C under oxygen atmosphere.

Experimental and theoretical studies of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one.

Crystal structure of the title compound, C26H21N3O5, has been synthesized and characterized by FT-IR, (1)H NMR, (13)C NMR and X-ray single crystal determination. The molecular geometry was also calculated by using Gaussian 03 software and structure was optimized by using HF and DFT/B3LYP method with the 6-31G(d) basis sets in ground state. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters agree with the theoretically obtained values.

(E)-4-Methyl-N-[(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

In the crystal structure of the title compound, C(12)H(10)N(2)O(2)S, the benzene and the 2-nitro-thio-phene rings make a dihedral angle of 7.47 (12)°. The dihedral angle between the nitro group and the attached ring is 1.

2-Ethyl-N-[(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

In the title compound, C(13)H(12)N(2)O(2)S, the dihedral angle between the benzene and thio-phene rings is 36.72 (8)°. An inter-molecular C-H⋯π inter-action contributes to the stability of the crystal structure.

(2-Hy-droxy-eth-yl)triphenyl-phospho-nium chloride.

In the crystal structure of the title compound, C(20)H(20)OP(+)·Cl(-), the cations and anions are linked by inter-molecular C-H⋯Cl and O-H⋯Cl hydrogen bonds into chains running parallel to the b axis. In the cation, the hy-droxy-ethyl group is disordered over two orientations with site-occupancy factors of 0.554 (4) and 0.

(E)-2-[(4-Iodo-phen-yl)imino-meth-yl]-6-methyl-phenol.

The title compound, C(14)H(12)INO, adopts the phenol-imine tautomeric form. The dihedral angle between the aromatic rings is 20.6 (3)°.