Molecular structure of 1,3-dimethoxybenzene as studied by gas-phase electron diffraction and quantum chemical calculationsстатья

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[1] Molecular structure of 1,3-dimethoxybenzene as studied by gas-phase electron diffraction and quantum chemical calculations / O. V. Dorofeeva, I. F. Shishkov, A. N. Rykov et al. // Journal of Molecular Structure. — 2010. — Vol. 978, no. 1-3. — P. 35–40. The molecular structure and conformational properties of 1,3-dimethoxybenzene (1,3-DMB) have been studied by gas-phase electron diffraction (GED) and quantum chemical calculations (B3LYP and MP2 methods with 6-31G(d,p) and cc-pVTZ basis sets). The differences between geometrical parameters were constrained at values calculated at B3LYP/cc-pVTZ and MP2/cc-pVTZ levels. Quantum chemical calculations predict three stable planar conformers for 1,3-DMB: syn–anti (Cs symmetry), anti–anti (C2v symmetry), and syn–syn (C2v symmetry) with abundances of about 65%, 20%, and 15%, respectively (syn and anti describe the orientation of the O–CH3 bonds relative to the C1–C2 and C2–C3 bonds, respectively). The GED analysis results in a mixture of 46(19)% syn–anti, 31(15)% anti–anti, and 23% syn–syn conformers, close to the contributions predicted by theoretical calculations. The experimental structural parameters agree well with results of B3LYP/cc-pVTZ and MP2/cc-pVTZ calculations. [ DOI ]

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