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Theoretical investigation of electrostatic potential and non linear optical properties of m–nitroacetanilide

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dc.contributor.author Chouaih, Abdelkader
dc.contributor.author Boukabcha, N
dc.contributor.author Benhalima, N
dc.contributor.author Rahmani, R
dc.contributor.author Hamzaoui, F
dc.date.accessioned 2019-07-10T09:05:10Z
dc.date.available 2019-07-10T09:05:10Z
dc.date.issued 2015
dc.identifier.issn 0974-1496
dc.identifier.uri http://e-biblio.univ-mosta.dz/handle/123456789/11575
dc.description.abstract In this paper, we report the electrostatic potential and nonlinear optical properties of meta-nitroacetanilide. Molecular properties were calculated by Hatree Fock (HF) and density functional theory (DFT) methods with the 6-31+ G (d) basis set. The molecular electrostatic potential map indicates that the negative potential sites are on oxygen atoms as well as the positive potential sites are around the hydrogen atoms. The second-order nonlinear optical properties based on the first static hyperpolarizability (β) have been investigated. The calculated results show that the title molecule might have nonlinear optical behavior. The thermodynamic functions (entropy, heat capacity and enthalpy) were obtained from spectroscopic data by statistical methods for the range of temperature 100–1000 K. en_US
dc.publisher Rasayan Journal of Chemistry en_US
dc.subject Organic compound en_US
dc.subject dipole-moment en_US
dc.subject first hyperpolarizability en_US
dc.subject HOMO-LUMO en_US
dc.subject Nonlinear optical materials en_US
dc.title Theoretical investigation of electrostatic potential and non linear optical properties of m–nitroacetanilide en_US
dc.type Article en_US


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