• Hossein Farrokhpour

      Articles written in Journal of Chemical Sciences

    • G4MP2, DFT and CBS-Q calculation of proton and electron affinities, gas phase basicities and ionization energies of hydroxylamines and alkanolamines

      Younes Valadbeigi Hossein Farrokhpour Mahmoud Tabrizchi

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      The proton affinities, gas phase basicities and adiabatic ionization energies and electron affinities of some important hydroxylamines and alkanolamines were calculated using B3LYP, CBS-Q and G4MP2 methods. Also, the B3LYP method was used to calculate vertical ionization energies and electron affinities of the molecules. The calculated ionization energies are in the range of 8-10.5 eV and they decrease as the number of carbon atoms increases. Computational results and ion mobility spectrometry study confirm that some alkanolamines lose a water molecule due to protonation at oxygen site and form cationic cyclic compounds. Effect of different substitutions on the cyclization of ethanolamine was studied theoretically.

    • Adsorption of small gas molecules on B36 nanocluster

      Younes Valadbeigi Hossein Farrokhpour Mahmoud Tabrizchi

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      Adsorption of CO, N2, H2O, O2, H2 and NO molecules on B36 cluster was studied using density functional theory (DFT) with B3LYP functional and 6-311+G(d,p) basis set. Energies, enthalpies and Gibbs free energies of the adsorption processes were calculated. The thermodynamic data showed that the B36 cluster is a good adsorbent only for CO, O2 and NO molecules. The calculated energies of adsorption of N2, H2 O and H2 on the B36 cluster were positive values. CO molecule is adsorbed via the carbon atom more effectively, while the nitrogen atom of NO is adsorbed better than the oxygen atom. Also, when NO and O2 are adsorbed synchronously via both atoms, they dissociate. The edge boron atoms of the B36 cluster showed more reactivity than the inner atoms.

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