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...

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...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...

Adsorption of benzimidazole, 2-methylbenzimidazole and 2-aminobenzimidazole on mild steel in 3.5 NaCl solution was studied using density function theory DFT calculations. In this regard, charge transfer resistance Rct and double layer capacitance Cdl obtained by electrochemical impedance spectroscopy EIS were used to calculate surface coverage and to build prediction models. When prediction mod...

the influence of cation-π interactions on the strength and nature of intramolecular o...h hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (hba) compound. ab initio calculations have been performed at mp2/6-311++g** level of theory. vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

in this research, the physico-chemical water quality parameters and the effect of climate changes onwater quality is evaluated. during the observation period (5 months) physico-chemical parameterssuch as water temperature, turbidity, saturated oxygen, dissolved oxygen, ph, chlorophyll-a, salinity,conductivity, and concentration of total nitrogen (nutrient level) as main pollutant factor have be...