Synthesis, Characterization and Theoretical Calculations of Schiff Base Containing Thiophene Ring System

Authors : Naki ÇOLAK, Ayla BALABAN GÜNDÜZALP, Saliha ALTINER, Zarife Sibel ŞAHİN

Pages : 255-265

View : 18 | Download : 11

Publication Date : 2017-09-20

Article Type : Research Paper

Abstract :Schiff base titled as 2-insert ignore into journalissuearticles values(insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values( 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 insert ignore into journalissuearticles values( 1 H and 13 C NMR); and geometrical parameters insert ignore into journalissuearticles values(bond lenghts, bond angles and torsion angles); of Schiff base were obtained by DFT method with B3LYP/ 6-311+Ginsert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(FMOs); and energy levels were also determined by this quantum set.
Keywords : Schiff base, Thiophene ring, Gewald methods