کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1233929 968819 2010 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
X-ray crystallography characterization, vibrational spectroscopy, NMR spectra and quantum chemical DFT/HF study of N,N′-di(2-methoxyphenyl)formamidine
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
X-ray crystallography characterization, vibrational spectroscopy, NMR spectra and quantum chemical DFT/HF study of N,N′-di(2-methoxyphenyl)formamidine
چکیده انگلیسی

The title compound, N,N′-di(2-methoxyphenyl)formamidine (DMPF) was synthesized and characterized byFT-IR, FT-Raman, 1H NMR, 13C NMR spectroscopy and X-ray single crystal diffraction. The results show that the compound crystallizes in anorthorhombic system, with space group of Pbca and eight molecules in the unit cell. The unit cell parameters are: a = 11.1118 (7) Å, b = 14.9878 (9) Å and c = 16.2851 (10) Å. The molecular geometry, the normal mode frequencies and corresponding vibrational assignments of DMPF at the ground state were performed by HF and B3LYP methods with 6-311+G(d,p) basis set. It was observed that the bond lengths and angles in the molecule, obtained by X-ray at the level of theory, were in good agreement with those of the experiment. A detailed interpretation of the infrared and Raman spectra of DMPF was reported. The 13C NMR and 1H NMR of DMPF have been calculated usingHF and B3LYP methods with 6-311+G(d,p) basis set. Comparison between experimental and theoretical results showed that B3LYP/6-311+G(d,p) method is able to provide more satisfactory results for predicting IR, Raman, 1H NMR and 13C NMR properties.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 76, Issue 2, July 2010, Pages 182–190
نویسندگان
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