International Journal of new Chemistry
Volume:2 Issue: 3, Autumn 2015

The project is comparing three types of calculation derived graphene. To evaluate the effect of silicon element to Thermochemistry parameters of absorption of prolin in these derivatives. These derivatives of graphene carbon prolin connection made, the difference is only the position of prolin (named GPC1 , GPC2 , GPC3). But in other Derivations first put silicon instead of carbon position, then is added to the silicon(named GPSi1 , GPSi2 , GPSi3).

In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions of linking. The properties such as energetic levels and stability, HOMO and LUMO levels, chemical hardness, chemical potential and electrophilicity values were studied.

Nitro catechols via 2 hydroxyl group and a nitro group have a wide range of functions including reagents form stable complexes with more than 40 elements in the fields of analytical chemistry, biochemistry, coordination chemistry, environmental chemistry, atrium exploration, organic chemistry, pharmacy, etc. Moreover, the nitro to amine recovery has a potential function in different fields. In recent years the use of various nitration factors including metal nitrates with environmentally friendly features, and in order to reduce pollution as an alternative to nitric acid/ sulfuric acid has been reported. High-performance trivalent bismuth nitrate nitration has been reported in the literature. In this work, impregnated nitrate bismuth on solid montmorillonite KSS and KSF in catechol ring nitration was used in conditions of largely different polarity solvents. Under the condition of the use of montmorillonite KSF as the solid phase and dichloromethane solvent, conversion of catechol to nitrate derivatives will be quantitative.