The Structure and a Bond - Valence - Sum Study of the 1 - 2 - 3
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منابع مشابه
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
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 mol...
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