Synthesis, physicochemical, conformation and quantum calculation of novel N-(1-(4-bromothiophen-2-yl)ethylidene)-2-(piperazin-1-yl)ethanamine Schiff base

Date
2017-07-05
Authors
Warad, Ismail
Ali, Oraib
Ahed, Riham
Bani Odeh2, Abdallah
Barghouthi, Sameer A.
Naveen, Shivalingegowda
Elmsellem, Hicham
Daraghmeh, Iqab
Lokanath, N. K.
Allali, Mustapha
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Abstract
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.
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Keywords
Schiff base, NMR, DFT, Conformational, Spectral
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