Open AccessDesign, Synthesis of E-N-substituted-dichlorobenzylidene-2-(pyrrolidin-1-yl)ethanamine Schiff bases derivative and their DFT studies
Author(s) -
K.R. Jeyashri,
E. Dhineshkumar,
G. Logeshwari,
E. Enbaraj,
VJ Ramyadevi,
H. Manikandana,
M. Seenivasan,
V. Rajathi,
J. Chakkaravarthy,
R. Govindaraju
Publication year - 2021
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/1070/1/012015
Subject(s) - reactivity (psychology) , molecular orbital , chemistry , density functional theory , schiff base , computational chemistry , melting point , derivative (finance) , infrared spectroscopy , atomic orbital , molecule , stereochemistry , organic chemistry , physics , quantum mechanics , electron , medicine , alternative medicine , pathology , financial economics , economics
Three Schiff bases were synthesized with ethanamine through the reaction of various benzaldehydes. The characterization of these compounds was carried out using IR spectroscopy, molecular measurements, thin-layer chromatography, melting point determination, and other physical attributes. IR spectra show the frequency of stretching from 1619 to 1626 cm −1 for imino groups (C=N) that are typical of Schiff bases. The spectral findings obtained were confirmed by molecular observations using the density functional theory (DFT) based on B3LYP/6-31G (d, p) and were carried out prior to experimental work. In order to approximate the relative stability and reactivity of synthesized compounds 1-3, global descriptors of DFT chemical reactivity were measured and used. Furthermore, compounds 1-3, MEP maps, and orbitals of the molecular frontier were carried out and the results obtained were consistent with the electronic properties. DFT measurements indicate a strong correlation with Schiff bases derived from chemical reactivity descriptors.