The Structure of Physical Chemistry

Investigating the effects of post-heat treatment temperatures on the structure of prepared nanorod by hydrothermal method

In this study, the TiO2 nanorods were synthesized from P25 TiO2 nanoparticles by hydrothermal method in 10 M NaOH solution. The effects of annealing temperatures on produced nanorods were investigated  by scanning  electron microscopy (SEM) X-ray diffraction (XRD) and photoluminescence (PL) spectroscopy. Diameter growth...

Application of Graph Theory: Relationship of Topological Indices with the Partition Coefficient (logP) of the Monocarboxylic Acids

It is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. Quantitative structure – activity relationship (QSAR) studies and quantitative structure –property relationship (QSPR) studies are active areas of chemical research that focus on the nature ofthis dependency. Topological indices are the numerical value associated with chemical constitution...

Evaluation of the Aromaticity of a Non-Planar Carbon Nano-Structure by Nucleus-Independent Chemical Shift Criterion: Aromaticity of the Nitrogen- Doped Corannulene

Substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at MP2/6-31G(d) level of theory. Calculations of the nucleus-independent chemical shift (NICS) were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with N at B3LYP/6-31G(d) level of theory. Re...

Effect of the hydrothermal treatment, HCl purification and annealing temperature on the structure and the morphology of TiO2 nanotubes

Quantitative Structure-Property Relationship to Predict Quantum Properties of Monocarboxylic Acids By using Topological Indices

Abstract. Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. A graph is a ...

Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm

The antioxidant properties of coumarin derivatives using the 2,2ˈ -diphenyl-1- picrylhydrazyl (DPPH) radical scavenging assay were investigated by the application of Quantitative Structure Activity Relationship (QSAR) studies. The molecular structures were optimized and submitted for the generation of quantum chemical and molecular descriptors. Genetic Function Algorithm (GFA) was employed in m...