Electronic properties of carbon nanotubes (CNTs) is enhanced with the help metal oxides which in turn paves way toward functionality CNTs for many applications based on their electronic properties. Accordingly, density functional theory at B3LYP/3-21g** utilized to model decoration and TiO2. 7 molecules TiO2 are interacted CNT surface as adsorb state complex. As a result this decoration, change...

Geometric and energetic properties of a diamide of serine, HCO-NH-L-CH(CH2OH)CO-NH2, are investigated by standard methods of computational quantum chemistry. Similarly to other amino acid residues, conformational properties of HCO-L-Ser-NH2 can be derived from the analysis of its E = E(φ,ψ ;χ1,χ2) hypersurface. Reoptimization of 44 RHF/3-21G conformers at the RHF/6-311++G∗∗ level resulted in 36...

BACKGROUND AND OBJECTIVES The achondroplasic dwarfism or achondroplasia is the most common form of dwarfism and occurs, in most of the cases, as a result of spontaneous genetic alteration. The anesthesia in these patients presents several particularities. The objective of the present report was to describe an achondroplasic patient case, with a previous history of surgical procedure of the vert...

In this study the most probable reaction paths of ATnm, OATnm, MATnm, PATnm, NMATo and NMATm transition states with OH radicals have been analyzed. The optimized geometry was calculated via Gauss View 5. Subsequently, the lowest energy level was found by geometric optimization via the Gaussian 09 programme. The geometrical structure analysis and bond lengths were also calculated. This study aim...

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...

Industrial growth in recent years led to air pollution and an increase concentration of hazardous gases such as O3 NO. Developing new materials is important detect reduce pollutants. While catalytic decomposition zeolites are traditional ways used the amount these gases. We need develop explore promising materials. Covalent organic framework (COF) has become attractive platform for researcher d...

In the current study, a direct method was used to synthesize new series of charge-transfer complex compounds. Reaction different quinones with 3,4-selenadiazo benzophenone in 1:1 mole ratio by acetonitrile gave unique compound good yield. All compounds were characterized UV-Vis, FTIR, 1H-NMR, and 13C-NMR. The analysis findings agreed produced compound’s proposed chemical structures. molecular s...

The prevalence of β-thalassemia (β-thal) carriers in Turkey varies according to region but in general it is 2.0%. Çanakkale is a city in the Aegean region of Turkey but no study about β-thal frequency in Çanakkale has been published to date. In this study, we aimed to investigate the frequency of β-thal mutations in this province. A total of 4452 couples (8904 individuals) applied for premarita...

Computational chemistry only gained international recognition after making a significant contribution to the scientific advances that resulted in Nobel prizes. With technological evolution of last decades, software was created with aim studying, investigating and understanding chemical processes at molecular level experimental studies. This promoted research agility reduced costs laboratory wor...

Background : Recognizing effects of static magnetic field (SMF) varying flux density on flora and fauna is attempted. For this purpose the influence SMF upon porphine molecule studied. Methods Computations effect 0.0, 0.1, 1, 10 100 AFU (1 > 1000 T) were performed in silico for changes distribution electron that molecule. HyperChem 8.0 software was used together with AM1 method optimizat...