Conformational space of the Pseudosaccharin allyl ether 3-(allyloxy)-1,2-benzisothiazole 1,1-dioxide in gas phase and in rare gas matrices.

@article{GmezZavaglia2008ConformationalSO,
  title={Conformational space of the Pseudosaccharin allyl ether 3-(allyloxy)-1,2-benzisothiazole 1,1-dioxide in gas phase and in rare gas matrices.},
  author={Andrea G{\'o}mez-Zavaglia and Agnieszka A. Kaczor and Rui Almeida and Maria de Lurdes S. Cristiano and Rui Fausto},
  journal={The journal of physical chemistry. A},
  year={2008},
  volume={112 8},
  pages={
          1762-72
        }
}
In this work, the conformational space of the pseudosaccharyl ether 3-(allyloxy)-1,2-benzisothiazole 1,1-dioxide (ABID) has been studied by means of infrared spectroscopy and density functional theory (DFT) calculations. Five different low energy conformers (TSk, TC, GSk, GSk' and GC, with relative energies of 0.00, 1.97, 2.00, 3.82 and 6.02 kJ mol(-1), respectively) were found on the DFT(B3LYP)/6-311++G(3df,3pd) potential energy surface of the molecule, all of them differing in the… CONTINUE READING

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