Resumo

FERNANDEZ VEGA, Lauren; RUIDIAZ BUELVAS, María Angélica; PEREZ HINCAPIE, Liddier  e  PEREZ-GAMBOA, Alfredo. Structural, spectroscopic and optical properties of 4-(6-(dimethylamino) benzo(d)thiazol-2-yl)benzonitrile as a model of system D-E-A by computational methods. Prospect. [online]. 2018, vol.16, n.1, pp.114-123. ISSN 1692-8261.  https://doi.org/10.15665/rp.v16i1.1548.

Through the computational study of 4-(6-(dimethylamino)benzo(d)thiazol-2-yl)benzonitrile the optimization of the molecular geometry was performed. The spectroscopic properties (UV-vis and IR) and natural bond orbitals were obtained from this structure. Likewise, their electronic properties (HOMO-LUMO orbitals) and nonlinear optics (ONL) were determined. Finally, the reactivity was studied by means of the electrostatic potential map (MEP) and the global and local reactivity descriptors (Fukui functions). All calculations were carried-out at the DFT/cam-B3LYP/631G(2d) level using the Gaussian09W program and GaussView 5.08 as the graphical interface. The results were compared with the experimental values reported for analogous structural fragments on the literature, obtaining a good correlation.

Palavras-chave : 4-(6-(dimethylamino)benzo(d)thiazol-2-yl)benzonitrile; Nonlinear Optics; HOMO-LUMO orbitals; Reactivity descriptors..

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