Molecular Structure, Vibrational Spectrum and Ionization Energy of m-Dimethoxybenzene

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2007,（9）
• 页码范围: 1238-1241
• 页数: 4页
• 语种: 英文

摘要

The optimized molecular geometries of the three rotamers of m-dimethoxybenzene in the ground S0 and electronically excited S1 states were predicted by ab initio and density functional theory (DFT) calculations. Their vibrational spectra in the S1 state were studied by one color resonant two photon ionization (1C-R2PI) method, and their ionization energies were measured by two color resonant two photon ionization (2C-R2PI) experiment. The optimized molecular geometries showed that the total energy of conformer a was the lowest in the S0 state. Most of the active vibrations assigned from the 1C-R2PI spectrum were found to be of the in-plane ring modes. The ionization energies (IE) of conformers a, b and c were determined to be 63521, 64487 and 63755 cm-1, respectively.