کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395168 1505656 2011 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Calculation of vibrational spectroscopic and NMR parameters of 2-Dicyanovinyl-5-(4-N,N-dimethylaminophenyl) thiophene by ab initio HF and density functional methods
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Calculation of vibrational spectroscopic and NMR parameters of 2-Dicyanovinyl-5-(4-N,N-dimethylaminophenyl) thiophene by ab initio HF and density functional methods
چکیده انگلیسی
Quantum chemistry calculations have been performed to compute optimized geometry, Mulliken charges, harmonic vibrational frequency at HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels for 2-Dicyanovinyl-5-(4-N,N-dimethylaminophenyl) thiophene (C16H13N3S) in the ground state. Theoretical vibrational spectra of the title compound were interpreted by means of potential energies distributions (PEDs) using MOLVIB program. The research shows that the presence of intramolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental vibrational frequencies. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for FT-IR spectra of the title compound have been constructed. In addition, the 13C and 1H NMR are calculated by B3LYP/6-311++G(d,p) and B3LYP/6-311++G(2d,2p) methods.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 969, Issues 1–3, 30 August 2011, Pages 27-34
نویسندگان
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