TY  - JOUR
T1  - Synthesis, Molecular Structure, Hirshfeld Surface Analysis, Spectroscopic and Computational Studies (DFT) of 6,6'-((1E,1'E)- (1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(2- (tert-butyl)-4-methylphenol)
AU  - Şen, Pınar
AU  - Kansız, Sevgi
AU  - Dege, Necmi
PY  - 2019
DA  - June
Y2  - 2019
DO  - 10.18596/jotcsa.483143
JF  - Journal of the Turkish Chemical Society Section A: Chemistry
JO  - JOTCSA
PB  - Turkish Chemical Society
WT  - DergiPark
SN  - 2149-0120
SP  - 189
EP  - 200
VL  - 6
IS  - 2
LA  - en
AB  - Schiff bases have been used in biological processes and as chelating agents for severaldecades. This work presents the synthesis andcharacterization of compound,N,N’-Bis(3-tert-Butyl-5-methylsalicylidene)-1,2-diaminophenylene as the Schiff base derivative with the reaction of an aromatic aldehyde derivative and o-phenylenediamine. The spectroscopic properties of the compound wereexamined by FT-IR, 1H NMR, 13C NMR, MS and elemental analyses. The molecular structure of the compound was also confirmedusing X-ray single-crystal data. And also theoretical calculations were obtainedby using Density Functional Theory (DFT) methods. The structural parameterswerecalculated by using DFT/B3LYP/6-31G(d,p) basis set in ground state. MolecularElectrostatic Potential (MEP) map and the frontier molecular orbitals (HOMO-LUMO) of the compound were created by using the optimized structures. Theresults of theoretical study using the DFT method at the B3LYP/6–31G(d,p) levelare in good agreement with the experimental data. Hirshfeld surface analyses andtwo dimensional fingerprint plots were used to analyse the intermolecularinteractions present in the crystal, indicating that the most importantcontributions for the crystal packing are from H∙∙∙H(71.2%), H∙∙∙C/C∙∙∙H (18.7%), C∙∙∙C (4.8%) and H∙∙∙N/N∙∙∙H(2.7%) interactions.
KW  - Synthesis
KW  - Crystal structure
KW  - Schiff base
KW  - theoretical calculation
KW  - DFT
KW  - HOMO-LUMO
KW  - MEP
KW  - FT-IR
KW  - NMR
KW  - Hirshfeld surface
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UR  - https://doi.org/10.18596/jotcsa.483143
L1  - https://dergipark.org.tr/en/download/article-file/690574
ER  -