X-ray crystallography characterization, vibrational spectroscopy, NMR spectra and quantum chemical DFT/HF study of N,N′-di(2-methoxyphenyl)formamidine

Abstract

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.