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.
DFT study on 4(5)-lmidazole-carbaldehyde-N(5)-phenylthiosemicarbazone (ImTPh): NMR shielding tensors, thermodynamic parameters, NBO analysis, molecular electrostatic potential (MEP), HOMO and LUMO studies
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.
Abbasi R.,Tehran Science and Research Branch |
Gharachorloo M.,Tehran Science and Research Branch |
Ghavami M.,Tehran Science and Research Branch |
Mahmood-Fashandi H.,Tehran Science and Research Branch |
Mousavi Khaneghah A.,University of Campinas
Journal of Food Processing and Preservation | Year: 2016
This study was aimed to bleach olive and sunflower oils by using conventional and ultrasonic methods. The qualitative and quantities characteristics of the bleached oils were compared. The used ultrasonic bath (150 W, 20 kHz) was set at two levels of temperatures (45 and 60C). Series of tests including of chlorophyll and carotenoid, color, peroxide value, acidity measurements and free fatty acid (FFA) determination were carried out. By application of conventional bleaching a considerable reduction in chlorophyll and carotenoid contents of olive and sunflower oils were observed, while better removal of the pigments was obtained after ultrasonic treatment for 20 and 30 min at 45 and 60C without any significant negative effect on the fatty acid composition. It might be concluded that the ultrasonic bleaching process can be considered as an alternative method for conventional bleaching method since it could decline the time and temperature of bleaching process. Practical Applications: Technical information related to the possible effects of application of ultrasonic bleaching on some of quality parameters of olive and sunflower oils was provided by current study. Ultrasonic waves could improve the bleaching process without any destructive effect on the fatty acids profiles. The suggested method can be used in oil refining industry as alternative to current conventional producer due to reduction of the time and temperature of bleaching process. © 2016 Wiley Periodicals, Inc.