- Gazi University Journal of Science
- Vol: 30 Issue: 3
- Synthesis, Characterization and Theoretical Calculations of Schiff Base Containing Thiophene Ring Sy...
Synthesis, Characterization and Theoretical Calculations of Schiff Base Containing Thiophene Ring System
Authors : Naki Çolak, Ayla Balaban Gündüzalp, Saliha Altiner, Zarife Sibel Şahin
Pages : 255-265
View : 11 | Download : 4
Publication Date : 2017-09-20
Article Type : Research
Abstract :Schiff base titled as 2-((2-methoxybenzylidene)amino)-6-methyl-4,5,6,7-tetrahydrobenzo[b] thiophene-3-carbonitrile was obtained by using amine;2-amino-6-methyl-4,5,6,7-tetrahydro benzo[b]thiophene-3-carbonitrile and 2-methoxybenzaldehyde. Imine compound was characterized by using elemental analysis, FTIR, NMR ( 13 C-APT, 1 H) techniques and X ray diffraction analysis. X-ray studies reveal that molecule was singly crystallized in triclinic crystal system with space group P-1. The optimized structure, chemical shifts ( 1 H and 13 C NMR) and geometrical parameters (bond lenghts, bond angles and torsion angles) of Schiff base were obtained by DFT method with B3LYP/ 6-311+G(2d,p) basis set in Gaussian 09W software program . The calculated NMR shifts and geometrical parameters were compared with the experimental results. The f rontier molecular orbitals (FMOs) and energy levels were also determined by this quantum set.Keywords : Schiff base, Thiophene ring, Gewald methods