Examinando por Autor "Ghamami, S."

Mostrando 1 - 3 de 3
  • Miniatura
    Ítem
    A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)
    (ociedad Chilena de Quimica, 2018) Lashgari, A.; Ghamami, S.; Govindarajan, M.; Salgado-Morán, G.; Romero, P.M.; Candia, L.G.
    A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the B3LYP/6-311++G(d,p) level of theory. A study of the electronic properties, such as excitation energies and wavelengths were performed employing the time-dependent DFT (TD-DFT) method. Global a chemical reactivity of MEPCL2 was analyzed through global reactivity descriptors, while its local reactivity was analyzed by mean maps of the electrostatic potential. Also, the orbital energies values suggest that a charge transfer is occurring within the molecule. © 2018 American Physical Society.
  • Miniatura
    Ítem
    New phosphorus compounds K[PCL3(X)] (X= SCN, CN): Preparation and DFT and spectroscopic studies
    (Sociedad Chilena de Química, 2016-03) Lashgari, A.; Ghamami, S.; Salgado-Moran, G.; Ramirez-Tagle, R.; Gerli-Candia, L.
    Two new phosphorus complexes, potassium trichlorothiocyanophosphate (III) (PTCTCP; K[PCl3(SCN)]) and potassium trichlorocyanophosphate (III) (PTCCP; K[PCl3(CN)]) were synthesized from the reaction of KSCN and KCN, respectively, with PCl3. The chemical formulas and compositions of these compounds were determined by elemental analysis and spectroscopic methods, such as phosphorus-31 nuclear magnetic resonance (NMR) spectroscopy (31P-NMR), Fourier transform infrared (FTIR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy and mass spectrophotometry. All of the theoretical calculations and determinations of the properties of these compounds were performed as part of the Amsterdam Density Functional (ADF) program. Excitation energies were assessed using time-dependent perturbation density functional theory (TD-DFT). In addition, the molecular geometry was optimized and the frequencies and excitation energies were calculated using standard Slater-type orbital (STO) basis sets with triple-zeta quality double plus polarization functions (TZ2P) for all of the atoms. The assignment of the principal transitions and total densities of state (TDOS) for orbital analysis were performed using the GaussSum 2.2 program. © 2016, Sociedad Chilena de Quimica. All rights reserved.
  • Miniatura
    Ítem
    Preparation and Characterization of Cerium (III) Doped Captopril Nanoparticles and Study of their Photoluminescence Properties
    (De Gruyter, 2016) Ghamami, S.; Anari, S.K.; Bakhshi, M.; Lashgari, A.; Salgado-Moran, G.; Glossman-Mitnik, D.
    In this research Ce3+ doped Captopril nanoparticles (Ce3+ doped CAP-NP) were prepared by a cold welding process and have been studied. Captopril may be applied in the treatment of hypertension and some types of congestive heart failure and for preventing kidney failure due to high blood pressure and diabetes. CAP-NP was synthesized by a cold welding process. The cerium nitrate was added at a ratio of 10% and the optical properties have been studied by photoluminescence (PL). The synthesized compounds were characterized by Fourier transform infrared spectroscopy. The size of CAP-NP was calculated by X-ray diffraction (XRD). The size of CAP-NP was in the range of 50 nm. Morphology of surface of synthesized nanoparticles was studied by scanning electron microscopy (SEM). Finally the luminescence properties of undoped and doped CAP-NP were compared. PL spectra from undoped CAP-NP show a strong pack in the range of 546 nm after doped cerium ion into the captopril appeared two bands at 680 and 357 nm, which is ascribed to the well-known 5d–4f emission band of the cerium.