heterogeneous catalytic hydrogenation of cyclohexene, catalyzed by pt/a1203, was carried out in thirteenvarious solvents (four alcoholic solvents, six aprotic polar solvents and three non polar solvents) at 25 °c.single-parameter correlations of logk vs. normalized polarity parameter (etn), hydrogen-bond acceptorbasicity (p), hydrogen-bond donor acidity (a) and dipolarity/polarizibility (it*) d...

the interaction of fe2+ ion with pyrazole was theoretically studied by gussian 03, software at hf/(lanl2dz+6-31g) and hf/ (lanl2dz+6-31g (d)) levels in gas phase and solution. in this study acompartion between optimized structures of pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (h°), gibbs free energy (g°) and entropy (s°) in presence of metallic ion(fe2+), was perfor...

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...

the phenomenological model of khossravi and connors (1992) has been adopted to calculate the electrophoretic mobility of drugs at different concentrations of solvents in a binary mixture. the accuracy and predictability of the model have been evaluated employing 14 experimental data sets by using average percentage mean deviation (apmd). the obtained apmd for correlative and predictive studies ...

background: solvents, which are widely used in industry, are able to dissolve another substance for creating a solution. solvents have various effects on human health based on their type and chemical composition. methods: this was a cross-sectional study to investigate the harmful effects of solvents on wood painters in yazd city. to achieve information, a census questionnaire was prepared and ...

using the density functional theory (dft) level by means of 3-21g, 6-31g and 6-31+g (d) basissets, the structural optimization of isolated pyrazole and pyrazoline was done in the gas phase. then,the calculation about the solvent effect on the stability energies of pyrazole and pyrazoline wasperformed for the ten solvents using pcm model method at b3lyp/6-31+g(d) and then the dielectriceffects o...

using gaussian 03, software the thermodynamic functions such as gibbs free energy, g, enthalpy, h, and entropy, s, of alanine and valine amino acids were theoretically studied at different solvents. first, the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g basis sets were employed to optimization of isolated alanine and valine amino acids in the gas phase. moreover, vib...