Optical absorption and ESR spectra of reduced vanadium centres in Ca2NaMg2VjOlz are reported. The spectra are interpreted as arising from tetrahedrally coordinated V" and octahedrally coordinated V". The ESR and optical data are correlated using molecular orbital (MO) theory. The composition of the flux-grown single crystals is analysed and discussed.

In order to understand various aspects of student understanding of atomic orbitals, we have built a 3-D virtual environment – “Virtual Water” – to support the learning of some concepts of Physics and Chemistry at the final high school and first-year university levels. It is centered in the microscopic structure of water and explores, among others, concepts related to atomic and molecular orbita...

a novel pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [co(no3)2].6h2o has been obtained by the reaction of pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. the structures of [co(pydc)(phen)(h2o)](pydch2).4h2o receptors, and their complexes were optimized using dft method at the b3lyp/3-21g** level. the highest occupied molecular o...

inhibitory effect of three benzothiazole derivatives (1, 3-benzothiazol-2-amine (bta), 6-methyl-1, 3-benzothiazol-2-amine (mbta) and 2-amino-1, 3-benzothiazole-6-thiol (tbta)) on corrosion of carbon steel has been studied using density functional theory (dft) method in gas and aqueous phases. quantum chemical parameters such as ehomo (highest occupied molecular orbital energy), elumo (lowest un...

purpose: to evaluate the effect of fullerene on chemical properties of naphazoline drug in   water by density functional theory (dft) methods.   materials and methods: naphazoline belongs to the imidazoline class of sympathomimetics.   the present study on naphazoline drug and its fullerene connected form were carried out using   computerized calculations of gaussian program in b3lyp/6-31g leve...

High harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular orbital tomography and to probe the electronic dynamics with attosecondÅngström resolutions. Molecular orbital tomography requires both the amplitude and phase of the high harmonics. Yet the measurement of phases requires sophisticated techniques and represents formidable chall...