A Combined Theoretical Investigation and X-Ray Study of 2-(4-Dimethylamino)benzylideneamino)-3-aminomaleonitrile

Iran SHEIKHSHOAIE, Zahra HASANI, Mahdeyeh SHEIKHSHOAIE, Fujioka HIROKO, Ozawa YOSHIKI, Toriumi KOSHIRO

Abstract


In the present work a Schiff base ligand 2-(4-(dimethylamino)benzylideneamino)-3-aminomaleonitrile was prepared via condensation of diaminomaleonitrile and 4-(dimethylamino)benzaldehyde under reflux. This compound was characterized by elemental analysis, FT-IR spectroscopy and single crystal X-ray diffraction. The ground state properties of the title molecule have been calculated employing DFT/B3LYP level of the theory using the 6-31G (d, p) basis set. The first static hyperpolarizability of this compound is found to be 26.76´10-30 (esu). So this imino compound is a suitable molecule for optical nonlinearity. Calculated bond lengths and bond angles are in good agreement with X-ray data.

doi:10.14456/WJST.2014.5


Keywords


DFT/B3LYP, 6-31G (d, p), hyperpolarizability, nonlinear optical property (NLO), theoretical study

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References


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