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

• Main Authors: Iran SHEIKHSHOAIE, Zahra HASANI, Mahdeyeh SHEIKHSHOAIE, Fujioka HIROKO, Ozawa YOSHIKI, Toriumi KOSHIRO
• Format: Article
• Language: English
• Published: Walailak University 2013-09-01
• Series: Walailak Journal of Science and Technology
• Subjects: DFT/B3LYP; 6-31G (d; p); hyperpolarizability; nonlinear optical property (NLO); theoretical study
• Online Access: http://wjst.wu.ac.th/index.php/wjst/article/view/376

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