The study of the effect of changing the substituted on electron and orbital properties of the drug 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol on nano structure fullerene using Hartree- fock method
Journal Title: International Journal of new Chemistry - Year 2016, Vol 3, Issue 3
Abstract
In this research work at The first compounds [C60- 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol-C65-2X]+ (X=F,Cl,Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO technique. All calculations using Hartree- fock the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of molecular orbital (HOMO & LUMO) in the RF has the lowest value. C65-X has a length of the shortest bond and the bond has most power. Comparison of the dipole moments of compounds shows this trend: RF> R-Cl> R-Br. Both ratio Core / charge and the valence / charge for carbon atoms 31, 55, 65 and 63 in the RF has the highest value.
Authors and Affiliations
Arash Sarmad
Theoretical Study of effect ligands on Molecular & Orbital Properties of Cu complexes of industrial dyes formazan
In this research at the first complexes 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 Ch...
The Study of Dissolution Boric Acid in Different Temperatures: A DFT study
In this article,the dissolution of Boric acid in different temperature conditions, with density functional theory (DFT) is studied. the Boric acid with chemical formula H3BO3 (sometimes written B(OH)3), and exists in th...
The Lime and Flocculant Dose Optimization in the Clarification Process of a Sugar Factory
The objective of this research was the economic analysis of two different methods for the clarification of sugarcane juice. The first method was the method of using 700 ppm of CaO (final pH=7.9) and 1 ppm of Separan floc...
Microwave Assisted Synthesis of N-Benzylenaminones Catalyzed by Chloroacetic acid
Benzylaminoalkenones and benzylaminoalkenoates 3 were synthesized from reaction of benzylamine with corresponding 1,3-diketones and 1,3-ketoesters in the presence of catalytic amount of chloroacetic acid under microwave...
Effects of Calcination Temperature on the Synthesis, Chemical Structure, and Magnetic Properties of Nano Crystallites Zinc Ferrite Prepared by Combination of Sol-Gel Auto-Combustion and Ultrasonic Irradiation Techniques
Nanocomposite zinc ferrites were synthesized using glycine-nitrates by sol–gel auto-combustion technique. The influence of calcination temperatures varying from 400 to 900°C on structural and magnetic properties of spine...