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

BALABAN GÜNDÜZALP A., ÇOLAK N., Altiner S., ŞAHİN Z. S.

GAZI UNIVERSITY JOURNAL OF SCIENCE, cilt.30, sa.3, ss.255-265, 2017 (ESCI) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 30 Sayı: 3
  • Basım Tarihi: 2017
  • Dergi Adı: GAZI UNIVERSITY JOURNAL OF SCIENCE
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.255-265
  • Anahtar Kelimeler: Schiff base, Thiophene ring, Gewald methods, FMOs, MOLECULAR-STRUCTURE, DISPERSE DYES, ANTIBACTERIAL ACTIVITIES, BIOLOGICAL EVALUATION, CD(II) COMPLEXES, FT-RAMAN, POTENT, DFT, 2-AMINOTHIOPHENES, AMINOTHIOPHENES
  • Gazi Üniversitesi Adresli: Evet

Özet

Schiff base titled as 2-[(2-methoxybenzylidene)amino]-6-methyl-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carbonitrile was obtained by condensation of amine with 2-methoxybenzaldehyde. Imine compound was characterized by using elemental analysis, FT-IR (fourier transform infrared), NMR (nuclear magnetic resonance)-APT (attached proton test) techniques and X-ray diffraction analysis. X-ray studies reveal that singly crystals were obtained in triclinic system. The optimized structure, chemical shifts (H-1 and C-13-NMR) and geometrical parameters (bond lenghts and angles) of Schiff base were obtained by DFT (densital functional theory) with B3LYP (Becke's three parameter hybrid functional combined with the Lee-Yang-Parr correlation functional) using 6-311+G(2d,p) level of theory in Gaussian 09W software. The FMOs (frontier molecular orbitals) levels were also determined by this quantum set.