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Monajjemi M.,Tehran Science and Research Branch | Seyedhosseini M.,Tehran Science and Research Branch | Mousavi M.,Tehran Science and Research Branch | Jamali Z.,Tehran Science and Research Branch
Fullerenes Nanotubes and Carbon Nanostructures | Year: 2014

The effect of electromagnetic interaction of transition cations inside the B16N16 nanotube has been investigated with theoretical methods. First, calculations have been conducted to systemically investigate the stability and magnetic properties of d orbitals transitional-metal cations through doped in the B16N16 nanotube. After calculating the total energy and band gap of energy in the nanotubes B16N 16(X2+) (X = from Sc to Zn), we have plotted graphs of total energy and band gap changes in terms of the atomic number. Then, we calculated the potential difference between the central cations with atoms of nitrogen and boron nanotube body. We plotted as a graph the potential difference in terms of quantities such as dipole moment and quadrupole moment and the atomic number and the total energy and the gap of energy. Also, we have studied orbital splitting and Jahn-Teller distortions in nanotube field for d-orbitals of metal transition cations. © 2014 Copyright Taylor & Francis Group, LLC. Source

Sheikhi M.,Tehran Science and Research Branch | Hashemi M.M.,Tehran Science and Research Branch | Monajjemi M.,Tehran Science and Research Branch
Oriental Journal of Chemistry | Year: 2014

The density functional theory (DFT) calculations at the level of B3LYP/6-31G was carried out on the structure 4(5)-lmidazole-carbaldehyde-N(5)- phenylthiosemicarbazone (ImTPh) in gas phase using Gaussian 03. Dipole moment (Oebye), energy of structure formation (HF; kcat/mol) and point group, NMR parameters such as isotropic shielding (σ iso) and anisotropic shielding (σ antso), σ 11 σ 22 and σ 33 obtained. Also thermodynamic properties and natural bond orbitals (NBO) were calculated. Besides, the frontier molecular orbital (FMO) analysis and the molecular electrostatic potential (MEP) of the compound were investigated by theoretical calculations. Source

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