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

Autor:	Iran Sheikhshoaie, Hasani, Z., Sheikhshoaee, M., Hiroko, F., Yoshiki, O., Koshiro, T.
Jazyk:	angličtina
Rok vydání:	2013
Předmět:	DFT/B3LYP 6-31G (d nonlinear optical property (NLO) lcsh:Technology (General) p) hyperpolarizability lcsh:T1-995 theoretical study lcsh:Science (General) lcsh:Q1-390
Zdroj:	Walailak Journal of Science and Technology, Vol 11, Iss 6 (2013) Scopus-Elsevier
ISSN:	1686-3933
Popis:	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
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::6f9dacb33632d0c4e7443f0496c74ea8 http://wjst.wu.ac.th/index.php/wjst/article/view/376 Zobrazit plný text záznamu