No abstract

The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. The electron density based local reactivity descriptors such as the Fukui functions were calculated. The dipole moment (µ) and polarizability (α), anisotropy polarizability (∆α) and rst order hyperpolarizability (βtot) of the molecule have been reported.

The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6-311++G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The formation of hydrogen bond was investigated using natural bond orbital calculation. The electron density based local reactivity descriptors such as Fukui functions were calculated. The dipole moment (µ) and polarizability (α), anisotropy polarizability (∆α) and rst order hyperpolarizability (βtot) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at dierent temperatures.

Advanced oxidation process (AOP) is a recently developed by the researchers for the wastewater treatment over a decade which has more advantages when compared with other conventional methods. Photocatalysis is the most efficient and attractive techniques for the degradation of organic pollutant using semiconductor nanostructured material in presence of solar energy. The researchers decided on the rising deprivation rate of pollutants by incorporating inorganic materials into conducting polymers to understand its synergistic and complementary behaviour among the polymer and inorganic materials. Based on this, the present study is to synthesize polymeric nanocomposite material ZnO with polyazomethine (PNZ) and TiO2 with polyazomethine (PNT) through ultrasonication technique. The synthesized polymeric nanocomposites were used for the photodegradation of cationic and anionic dyes. These synthesized polymeric nanocomposites can act as a potential alternate in future due to its enhanced dye degradation ability and higher stability nature. By varying pH of the dye solution at different time interval the degradation efficiency of photocalatystswere analyzed and found that cationic dyes are removed more when compared to anionic dyes.