N-(1-(4-bromothiophen-2-yl)ethylidene)-2-(piperazin-1-yl)ethanamine Schiff base ligand was prepared in very good yield by condensation of equimolar amounts of 1-(4-bromothiophen-2-yl)ethanone with 2-(piperazin-1-yl)ethanamine under reflux condition using alcohol media. The desired Schiff base was analyzed on the basis of its MS, elemental analysis, UV-visible, FT-IR and NMR analysis. The E and Z optimization was performed to figure out the most stable isomer. Several DFT quantum calculation like: TD-SCF, MPE, IR-vibration, NMR, Mulliken population were carried out by B3LYP level of theory. The experimental analyses of the compound were compared to their theoretical coordinates.

العنوان

Journal of Materials and Environmental Sciences

الناشر

University of Mohammed Premier Oujda Morocco

بلد الناشر

المغرب

نوع المنشور

مطبوع فقط

المجلد

8

السنة

2017

الصفحات

3844-3854