title: The spectroscopic, NMR analysis of 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene by density functional method.
abstract: Quantum chemistry calculations have been performed by using Gaussian03 program to compute optimized geometry, harmonic vibrational frequency of 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene (C(15)H(10)N(2)OS). Theoretical vibrational spectra were interpreted by means of potential energy distribution using MOLVIB program. The research showed that the presence of strong hydrogen bonding in 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene was reported. The theoretical spectrograms for IR spectra of the title compound have been constructed. In addition, the (13)C and (1)H NMR are calculated by B3LYP/6-311++G(d,p) and B3LYP/6-311++G(2d,2p) methods and compared with those of 2-Dicyanovinyl-5-phenylthiophene, 2-Dicyanovinyl-5-(4-N,N-dimethylaminophenyl)thiophene and 2-Dicyanovinyl-5-(4-ethoxyphenyl)thiophene.
authors: College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China. lorna639@126.com
authors: Xiao-Hong
authors: XH
authors: Li
authors: Xian-Zhou
authors: XZ
authors: Zhang
mesh_terms: D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D009570:Nitriles / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013876:Thiophenes / Q000737:chemistry*
chemical_list: D009570:Nitriles; D013876:Thiophenes