Structure, spectroscopy, and thermal decomposition of 5-chloro-1,2,3,4-thiatriazole: a He I photoelectron, infrared, and quantum chemical study

@article{Pasinszki2015StructureSA,
  title={Structure, spectroscopy, and thermal decomposition of 5-chloro-1,2,3,4-thiatriazole: a He I photoelectron, infrared, and quantum chemical study},
  author={Tibor Pasinszki and D{\'a}niel Dzsotj{\'a}n and G{\'a}bor Vass and Jean-Claude Guillemin},
  journal={Structural Chemistry},
  year={2015},
  volume={26},
  pages={1603-1610}
}
Abstract5-Chloro-1,2,3,4-thiatriazole has been investigated in the gas phase for the first time by mid-infrared and He I photoelectron spectroscopy. The ground-state geometry has been obtained from quantum chemical calculations at the CCSD(T) and B3LYP levels using aug-cc-pVTZ basis set. Ionization potentials have been determined and the electronic structure has been discussed within the frame of molecular orbital theory. IR and photoelectron spectroscopies, supported by quantum chemical… CONTINUE READING

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