Title: Molecular Structure, Vibrational Spectrum and Ionization Energy of <i>m</i>‐Dimethoxybenzene
Abstract: Abstract The optimized molecular geometries of the three rotamers of m ‐dimethoxybenzene in the ground S 0 and electronically excited S 1 states were predicted by ab initio and density functional theory (DFT) calculations. Their vibrational spectra in the S 1 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 S 0 state. Most of the active vibrations assigned from the 1C‐R2PI spectrum were found to be of the in‐plane ring modes. The ioniza‐ tion energies (IE) of conformers a, b and c were determined to be 63521, 64487 and 63755 cm −1 , respectively.
Publication Year: 2007
Publication Date: 2007-09-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 1
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