Examinando por Autor "Salgado-Morán, G."
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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.Ítem Computational nutraceutics: Chemical reactivity properties of the flavonoid Naringin by means of conceptual DFT(Journal of Chemistry, 2013) Martínez-Araya, J.; Salgado-Morán, G.; Glossman-Mitnik, D.The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringin molecule. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptor f (2) (r). A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation has been performed in order to check for the validity of the last procedure.Ítem Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study(Sociedade Brasileira de Quimica, 2018-02) Fahim, Z.M.E.; Bouzzine, S.M.; Hamidi, M.M.; Bouachrine, M.; Hamidi, M.; Salgado-Morán, G.; Mendoza-Huizar, L.H.; Alvarez-Romero, G.A.Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2'-bithiophene as π-bridged (D-π-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic acid group as well as evaluate the effect of planarizing the 2,2'-bithiophene unit in position 3 and 3' by electron withdrawing or donor groups on the electronic structure properties of ground and doping(n,p) states. Also, the Time Dependent Density Functional Theory (TD-DFT) at the CPCM-TD-CAM-B3LYP//CAM-B3LYP/6-311G(d,p) level of theory were selected to modulate the electronic absorption spectra and charge-transfer capabilities of the molecules analyzed in the present work. The results indicate that adding an auxiliary donor or withdrawing group to the 2,2'-bithiophene in the (D-π-A) arrangement allow to modify the LUMO's energy of the dyes, while the HOMO's energy is slightly affected. © 2018 Sociedade Brasileira de Quimica. All rights reserved.Ítem Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study(Sociedad Chilena de Quimica, 2017) Aicha, Y.A.; Bouzzine, S.M.; Zair, T.; Bouachrine, M.; Hamidi, M.; Salgado-Morán, G.; Tagle, R.R.; Mendoza-Huizar, L.H.Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.