Volume 11, Issue 2

 

ارسال های اخیر

  • A Theoretical Study on Dopamine: Geometry, energies and NMR 

    Mehdizadeh Barforushi, Maryam؛ Zare, Karim (Tehran, Islamic Azad University of Iran, Science and Research Branch, 2014-07-01)
    The Dopamine has been studied theoretically at the B3LYP/6-31G* level were performed in gasphase. We calculated physical parameters like atomic charges, energy (=>), asymmetry parameter), asymmetry parameter(?), chemical shift @iso, ...

  • Molecular structure, substitution effect, solvent effect and properties of niobapyrimidinium complex: A computational study 

    Ghiasi, Reza؛ Zaman Fashami, Morteza (Tehran, Islamic Azad University of Iran, Science and Research Branch, 2014-07-01)
    The structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbitalenergies and ...

  • A theoretical study on methamphetamine: geometry, energies, NMR and NBO 

    Shakibayifar, Jamileh؛ Zare, Karim (Tehran, Islamic Azad University of Iran, Science and Research Branch, 2014-07-01)
    The methamphetamine has been studied theoretically at the MP2 [1]/6-31G[2] level in gas phase.Methamphetamine has been investigated Via NMR, Frequencies Calculation and NBO analysis. Thestructure of methamphetamine ...