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...

A survey of theoretical studies of charge transfer involving collisions of multiply-charged ions with atomic neutrals (H and He) is presented. The calculations utilized the quantum-mechanical molecular-orbital close-coupling (MOCC) approach where the requisite potential curves and coupling matrix elements have been obtained with the spin-coupled valence bond (SCVB) method. Comparison is made am...

The relationship between structure and inhibition activity on carbonic anhydrase I of a set of forty substituted 1,3,4-thiadiazoleand 1,3,4-thiadiazoline-disulfonamides has been investigated by using the Molecular Descriptors Family method. The molecular descriptors family has been generated starting with the information obtained from the compounds structure and the descriptors were calculated....

We demonstrate the application of orbital k-space tomography for the analysis of the bonding occurring at metal-organic interfaces. Using angle-resolved photoelectron spectroscopy, we probe the spatial structure of the highest occupied molecular orbital and the former lowest unoccupied molecular orbital (LUMO) of one monolayer 3, 4, 9, 10-perylene-tetracarboxylic-dianhydride (PTCDA) on Ag(110) ...