X 射线晶体学表征、振动光谱、NMR 谱和 N,N'-二(2-甲氧基苯基)甲脒的量子化学 DFT/HF 研究。
X-ray crystallography characterization, vibrational spectroscopy, NMR spectra and quantum chemical DFT/HF study of N,N'-di(2-methoxyphenyl)formamidine.
机构信息
Faculty of Chemistry, Tarbiat Moallem University, Tehran, Iran.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2010 Jul;76(2):182-90. doi: 10.1016/j.saa.2010.03.009. Epub 2010 Mar 18.
The title compound, N,N'-di(2-methoxyphenyl)formamidine (DMPF) was synthesized and characterized by FT-IR, FT-Raman, (1)H NMR, (13)C NMR spectroscopy and X-ray single crystal diffraction. The results show that the compound crystallizes in an orthorhombic system, with space group of Pbca and eight molecules in the unit cell. The unit cell parameters are: a=11.1118 (7)A, b=14.9878 (9)A and c=16.2851 (10)A. 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 (13)C NMR and (1)H NMR of DMPF have been calculated using HF 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, (1)H NMR and (13)C NMR properties.
标题化合物，N，N'-二（2-甲氧基苯基）甲脒（DMPF）通过 FT-IR、FT-Raman、（1）H NMR、（13）C NMR 光谱和 X 射线单晶衍射进行了合成和表征。结果表明，该化合物在正交晶系中结晶，空间群为 Pbca，在晶胞中有八个分子。晶胞参数为：a=11.1118（7）A，b=14.9878（9）A，c=16.2851（10）A。通过 HF 和 B3LYP 方法与 6-311+G（dp）基组在基态下对 DMPF 的分子几何形状、正则振动频率和相应的振动分配进行了计算。观察到通过 X 射线在理论水平上获得的分子中的键长和键角与实验值吻合良好。报道了 DMPF 的红外和拉曼光谱的详细解释。使用 HF 和 B3LYP 方法与 6-311+G（dp）基组计算了 DMPF 的（13）C NMR 和（1）H NMR。实验和理论结果的比较表明，B3LYP/6-311+G（dp）方法能够为预测 IR、Raman、（1）H NMR 和（13）C NMR 性质提供更令人满意的结果。
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