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

Authors

Iran SHEIKHSHOAIE Department of Chemistry, Shahid Bahonar University of Kerman
Zahra HASANI Research Institute of Environmental Science, International Center for Science, High Technology and Environmental Sciences, Kerman
Mahdeyeh SHEIKHSHOAIE Department of Chemistry, Shahid Bahonar University, Kerman
Fujioka HIROKO Department of Material Science University of Hyogo, Graduate School of Material Science, Harima Science Garden City, Kamigori-Cho, Hyogo
Ozawa YOSHIKI Department of Material Science University of Hyogo, Graduate School of Material Science, Harima Science Garden City, Kamigori-Cho, Hyogo
Toriumi KOSHIRO Department of Material Science University of Hyogo, Graduate School of Material Science, Harima Science Garden City, Kamigori-Cho, Hyogo

Keywords:

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

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

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Author Biography

Iran SHEIKHSHOAIE, Department of Chemistry, Shahid Bahonar University of Kerman

Shahid Bahonar University of Kerman

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