Ümit Ceylan

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. It was seen that R(2) value changes from 0.015 to 0.021 Å for bond length and angle. The calculated vibrational frequencies are also in good agreement with the experimental results. The (1)H and (13)C NMR chemical shifts values of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one molecule have been calculated by the GIAO method. Besides, molecular electrostatic potential maps (MEP), Mulliken charges and Nonlinear Optical effects (NLO) analysis of the compound have been calculated by the HF and B3LYP/6-31G(d) methods.

2-Ethyl-N-[(5-nitro­thio­phen-2-yl)methyl­idene]aniline

In the title compound, C13H12N2O2S, the dihedral angle between the benzene and thiophene rings is 36.72 (8)°. An intermolecular C—H⋯π interaction contributes to the stability of the crystal structure.

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

The title compound, C14H12INO, adopts the phenol–imine tautomeric form. The dihedral angle between the aromatic rings is 20.6 (3)°. The molecular conformation is stabilized by an intramolecular O—H⋯N hydrogen bond while in the crystal, weak intermolecular C—H⋯O hydrogen bonds link the molecules into a zigzag chain parallel to the b axis.

The EPR study of Mn2+ ion doped KBr and VO2+ 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. The structural parameters of paramagnetic species formed were determined by EPR spectroscopy and optical transitions were determined by UV-Vis spectroscopy.

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

In the crystal structure of the title compound, C20H20OP+·Cl−, the cations and anions are linked by intermolecular C—H⋯Cl and O—H⋯Cl hydrogen bonds into chains running parallel to the b axis. In the cation, the hydroxyethyl group is disordered over two orientations with site-occupancy factors of 0.554 (4) and 0.446 (4).