Now a day study on boron nitrid nanotubes are in considerable attetion due to their unique properties in different field of science. In this letter, after final optimization, thermodynamic properties analysis, stabilities, electronic structure and nuclear magnetic resonance parameters including σ isotropic and σ anisotropic tensors and asymmetric parameters of 15N and 11B nuclei are calculated....

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...

two organic compounds (sc-23=(e)-2-cyano-3-(2,3-dimethoxyphenyl) acrylic acid and sc-25=(e)-2-cyano-3-(2,5-dimethoxyphenyl) acrylic acid) involving methoxy groups as the electron donor and cyanoacrylic acid group as the electron acceptor have been investigated for dye sensitized solar cells. they shows a short-circuit current density (jsc) of 2.08 and 1.81 ma cm-2, an open circuit voltage (voc)...

Inorganic nitrile halides have been studied theoretically by quantum-chemical approach and experimentally in the reactions of halogenation, nitration nitro halogenation aromatic compounds alkynes. The generation was eventually proved can be carried out using iodine system (alkali metal halides) presence alkali nitrates an acetic acid medium. It has found that reaction give products iodination, ...

The physical and chemical properties of Pyrazole and Pyrazoline molecules were theoreticallystudied by Gaussian 03, software with NMR and Molecular orbital calculations at B3LYP/6-31G andB3LYP/6-31+G(d) levels, in gas phase and solution. In this study a comparison effect of threesolvents with different dielectric constants on Pyrazole and Pyrazoline molecules in aspect energyinteraction between...

Synthesis, characterization, spectral and theoretical calculations of sodium tetrafluoroborate (III) (STFB) has been studied in this research. Sodium tetrafluoroborate (III) was synthesized by a sonochemical method and characterized by IR, UV/VIS, 11B-NMR and Mass spectrometer techniques. The nano compound was characterized by scanning electron microscopy (SEM), X-ray powder diffract...

Computational studies have attracted the attention of researchers to understand the structural behavior of the molecules. These methods grade complex systems for novel properties with new predictions in areas of physics, chemistry and biology useful for conduct of experimental studies. Nanoparticles in present day technologies have become integral part in diverse areas of science mostly with me...

Tyrosinase is a multifunctional copper-containing enzyme. It can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors.  To find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucl...

Two organic compounds (SC-23=(E)-2-Cyano-3-(2,3-dimethoxyphenyl) acrylic acid and SC-25=(E)-2-Cyano-3-(2,5-dimethoxyphenyl) acrylic acid) involving methoxy groups as the electron donor and cyanoacrylic acid group as the electron acceptor have been investigated for dye sensitized solar cells. They shows a short-circuit current density (Jsc) of 2.08 and 1.81 mA cm-2, an open circuit voltage (Voc)...