Theoretical Study of 1,3-Dipolar Cycloaddition Reaction of Aryl Azide and its Derivatives with Cinnamic Acid one in Gas State and with Different Solvents

The 1,3-dipolar cycloaddition of the aryl azide and some its of derivatives with cinnamic acid was studied theoretically using different methods of Density Functional Theory (DFT): B3LYP, B3PW91, MPW1PBE, MPW1PW91 and M062X with the basic set 6- 31g(d). Most of the used levels of theories provide closed results qualitatively, and the results of the level of theory M062X / 6-31g (d) show that these reactions in the gas state carried out spontaneously to form several stable energy products; the products P1 and P2 are most stable, but all the reactions are very slow and one of the products P1 is more spontaneous than P2 , but the formation reaction of P2 is faster. On the other hand, when these reactions were studied with different solvents, it is found that solvents to have no actual effects on the rates of these reactions.

Theoretical Study of Diels -Alder Reactions of Furan and its some Derivatives with Maleic Anhydride in Gas Phase

The Diels - Alder reactions of furan and some derivatives with maleic anhydride have been studied using methods of density functional theory (DFT): B3LYP, B3PW91, MPW1PW91 and MPW1BPE with 6-31g(d) bases set and proceeding energy cor-relation at MP4 level of theory with same bases set. The results of this study showed that, for the Diels - Alder reaction of Furan and 2-methyl furan with maleic anhydride, the reaction of formation of exo-adduct proceeds under thermodynamical control, and the reaction of formation of endo-adduct proceeds under kinatic control, but for the 2-furylmethanol, 2- furylmethyl acetate and 2-furylmethyl benzoate, the reactions of formation of exo-adduct proceed under thermodynamical and kinetic controls. The MPW1BPE/6-31g(d) level of theory was advanced susceptible results by comparison with the reference experimental data; exactly for furan-maleic anhydride Diels - Alder reaction.

Using the Electronic Density Functional Theory (DFT) to Studying Some of Uranium Compounds

In this work some of Uranium compounds have been studied using B3LYB/SDDALL Basis set and electron density theory (DFT), That is because of the high accuracy and reliability for the results obtained.

Ab-initio Pseudopotential Calculations of Structure and Properties of Materials

We have used numerical methods to solve the Kohn-Sham equations of the Density Functional Theory DFT, within local density approximation LDA employing different pseudopotentials in order to obtain equilibrium structure and properties of some materials (namely Si, Cu, and Ni). We used in these calculations a number of pseudopotentials in order to obtain the most accurate results, and we varied the computational procedure by choosing different Kpoint sampling and different numerical methods for the same purpose. The results we have obtained from these ab initio calculations are in good agreement with experimental results, which allows us to use the same techniques for further study of some properties of materials.