in this research at the first enalapril drug and its fullerene derivative were optimized. nbo calculations and nmr for the complexes were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π,...

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...

The inhibition effect of N-(8-bromo-3H-phenoxazin-3-ylidene)-N,N’-dimethylaminium (DPhDMA) on the corrosion behavior of mild steel in 1.0 M HCl solution has been studied. Weight loss measurements, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and quantum chemical calculations were used in this study. Electrochemical results revealed that DPhDMA is an effective mixed...

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...

nanopartmles have been used as an approach to improve the pharmacodynamic and phannacokinetie propertiesof various drues. amino acids have been considered to be useful to make such nano particles because ofthocompatithe and biodegradable characteristic. the quantum mechanical method that was chosen to analyze inethio hexa peptide nano ring]. the structure of some peptide nanorrigs as well as th...

Over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject ofintense experimental research. In this paper, we use a quantum-chemical approach to shed light on thereactivity of four poly phenols, Benzoic acid, vanilic acid, gallic acid and flavone . In order to establishthe most efficient theoretical methodology, different methods, either Hartree—Fock-based ...

In this research at the Adenine tautomers and their fullerene derivatives were optimized. NBO calculations and NMR for the tautomers and their Fullerene derivatives were carried out at the B3lyp/6-31G*quantum chemistry level. The core and the valence electrons of atoms were compared. Other cases examined in this study, resonance energy, chemical potential (µ ),...

In this research at the first Metoprolol drug and its fullerene derivative were optimized. Natural bond orbital (NBO), nuclear Indepndent chemical shift (NICS) and finally IR calculations, for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level. Different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of HOMO/LUMO, chemical...

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...