Hartree-Fock (HF) and Density Functional Theory (DFT) methods employed to study the effect of conformational change on the 13C chemical shifts of 6-mono axial and equatorial substituted and 6,7-di axial-axial, equatorial-equatorial and axial-equatorial substitutedderivatives of 5,6,7,8-tetrahydrodibenzo[a,c]cyclo-octene. The geometry of the conformers have been optimized...

normal 0 false false false en-us x-none ar-sa microsoftinternetexplorer4 introduction : during iran-iraq war, iraqi troops used chemical weapons especially sulfur mustard (sm) gas against the iranian soldiers several times. results of previous studies and observations have all emphasized that chemical weapons pose hazardous effects on different human organs such as lungs, skin, hematopoietic ti...

Industrial biotechnology has not developed as fast as expected due to some challenges including the emergences of alternative energy sources, especially shale gas, natural gas hydrate (or gas hydrate) and sand oil et al. The weaknesses of microbial or enzymatic processes compared with the chemical processing also make industrial biotech products less competitive with the chemical ones. However,...

Nowadays NMR spectroscopy becomes a powerful tool in chemistry because of the NMR chemical shifts. Hartree–Fock theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. Calculations have been performed at geo...

Background: During imposed war (1980-1988) Iraq frequently used chemical warfare particularly mustard gas. Skin is frequently involved in victims. Objective: Our main objective was to evaluate chronic skin manifestations due to exposure to mustard gas 10-19 years after exposure in a case-control study. Patients and Methods: 101 chemically wounded combators and 121 non-chemically wounded c...

the objective of this study was to determine the effect of irradiation of pomegranate seed (ps) on chemical composition, digestibility and kinetic of gas production. pomegranate seeds were exposed to gamma ray (gr) and electron beam (eb) at doses of 5, 10, 15 and 20 kgy. three ruminally fistulated rams were used for obtaining ruminal fluid for in vitro digestibility and gas production measuremen...

dosulepin and doxepin are tricyclic antidepressants. the molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by generalized gradient approximation methods developed by perdew and wang (gga-pw91) and becke-lee-yang-parr (gga-blyp) in the gas phase and solution media. the local reactivity of thes...