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Molecular Structure, Mulliken charges, HOMO-LUMO, Electrostatic Potential and Nonlinear Optical Properties of Zwitterionic 6-methyl-2-oxo-3-[1-(ureidoiminio)ethyl]-2H-pyran-4-olate monohydrate molecule by HF and DFT methods

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dc.contributor.author Benhalima, Nadia
dc.contributor.author Djedouani, Amel
dc.contributor.author Rahmani, Rachida
dc.contributor.author Chouaih, Abdelkader
dc.contributor.author Hamzaoui, Fodil
dc.contributor.author Elandaloussi, El Hadj
dc.date.accessioned 2018-07-10T14:52:55Z
dc.date.available 2018-07-10T14:52:55Z
dc.date.issued 2018-02-05
dc.identifier.issn 1746-7233
dc.identifier.uri http://hdl.handle.net/123456789/654
dc.description.abstract In this work, we report a theoretical study on molecular structure, electrostatic potential and nonlinear optical properties of Zwitterionic 6-methyl-2-oxo-3-[1-(ureidoiminio)ethyl]-2H-pyran-4-olate monohydrate molecule (monomer and dimer ). The molecular geometry in the ground state was investigated by ab initio and density functional method (B3LYP) with 6-31G(d) and 6-31+G(d,p) basis sets. The results show that the computed geometrical parameters are in good agreement with experimental values. The molecular electrostatic potential and HOMO-LUMO of the title molecule have been also calculated using the theoretical methods. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. In order to investigate the nonlinear optical behavior, the electric dipole moment , the polarizability and the hyperpolarizability were computed. All values that we report here are the magnitude of static hyperpolarizability. Theoretically predicted values exhibit the higher nonlinear optical activity. en_US
dc.language.iso en en_US
dc.publisher World Journal of Modelling and Simulation en_US
dc.relation.ispartofseries World Journal of Modelling and Simulation;Vol. 14 No. 1, pp. 3-11
dc.subject theoretical calculation, charge transfer, atomic charges, molecular electrostatic potential, HOMO-LUMO en_US
dc.title Molecular Structure, Mulliken charges, HOMO-LUMO, Electrostatic Potential and Nonlinear Optical Properties of Zwitterionic 6-methyl-2-oxo-3-[1-(ureidoiminio)ethyl]-2H-pyran-4-olate monohydrate molecule by HF and DFT methods en_US
dc.type Article en_US


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