Balaban Gunduzalp, AylaColak, NakiAltiner, SalihaSahin, Zarife Sibel2025-03-232025-03-2320172147-1762https://hdl.handle.net/11486/7626Schiff 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.eninfo:eu-repo/semantics/closedAccessSchiff baseThiophene ringGewald methodsFMOsArticle303255265Q2WOS:000418815100020N/A