Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

In this paper, some chalcone derivatives (C1, C2) were synthesized based on the reaction of equal amount of substituted acetophenone and substituted banzaldehyde in basic medium. Oxazine and thiazine derivatives were prepared from the reaction of chalcones (C1-C2) with urea and thiourea respectively in a basic medium. Pyrazole derivatives were prepared based on the reaction of chalcones with hydrazine mono hydrate or phenyl hydrazine in the presence of glacial acetic acid as a catalyst. The new synthesized compounds were identified using various physical techniques like1 H-NMR and FT-IR spectra.

Eight different Dichloro(bis{2-[1-(4-R-phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) compounds, 2–9, have been synthesised and characterised, where group R=CH3 (L2), OCH3 (L3), COOH (L4), F (L5), Cl (L6), CN (L7), H (L8) and CF3 (L9). The single crystal X-ray structure was determined for the L3 which was complemented with Density Functional Theory calculations for all complexes. The structure exhibits a distorted octahedral geometry, with the two triazole ligands coordinated to the iron centre positioned in the equatorial plane and the two chloro atoms in the axial positions. The values of the FeII/III redox couple, observed at ca. −0.3 V versus Fc/ Fc+ for complexes 2–9, varied over a very small potential range of 0.05 V.

Background: Isoxazoles are an important class of five-membered unsaturated heterocyclic compounds. They show several applications in diverse areas such as pharmaceuticals, agrochemistry and industry. Isoxazoles are also found in natural sources showing insecticidal, plant growth regulation and pigment functions. Current study was conducted for synthesis of twenty five new Isoxazole derivatives and to evaluate the in vitro antibacterial activities of these derivatives. Methods: Benzaldoxime and their substituted [I] ae were prepared via addition-elimination reactions between aromatic aldehyde and hydroxylamine hydrochloride. In a second step, para-or meta-substituted benzaldoximes [I] ae were reacted with N-chlorosucceinimide in DMF to yield