• DOI:10.1021/jp5003676
• Corpus ID: 4641989

Spectroscopic separation of the methyl internal-rotational isomers of thioanisole isotopomers (C6H5S-CH2D and C6H5S-CHD2).

@article{Lee2014SpectroscopicSO,
  title={Spectroscopic separation of the methyl internal-rotational isomers of thioanisole isotopomers (C6H5S-CH2D and C6H5S-CHD2).},
  author={Jeongmook Lee and So-Yoen Kim and Sang Kyu Kim},
  journal={The journal of physical chemistry. A},
  year={2014},
  volume={118 10},
  pages={
          1850-7
        }
}

• Jeongmook Lee, So-Yoen Kim, Sang Kyu Kim
• Published 3 March 2014
• Chemistry
• The journal of physical chemistry. A

Two distinct rotational isomers of thioanisole-d1 (C6H5S-CH2D) and thioanisole-d2 (C6H5S-CHD2) with respect to the internal rotation of the methyl moiety have been identified and characterized spectroscopically using the resonantly enhanced two photon ionization, UV-UV hole burning, and slow-electron velocity map imaging techniques. From the statistical weights, the definite assignment for the specific rotational isomer of each isotopomer has been successfully done, providing isomer-specific ionization energies and vibrational frequencies of S1/D0 states. Detailed molecular structures, the methyl internal-rotor barrier, and normal-mode descriptions for selective vibrations are discussed with the aid of density functional theory calculations.