Studies of low-lying triplet states in 1,3-C4F6, c-C4F6 and 2-C4F6 by electron energy-loss spectroscopy and ab initio calculations

• Published in: Chemical physics letters Vol. 574; pp. 32 - 36
• Main Authors: Limão-Vieira, P., Duflot, D., Anzai, K., Kato, H., Hoshino, M., Silva, F. Ferreira da, Mogi, D., Tanioka, T., Tanaka, H.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 14.06.2013; Elsevier
• Subjects: Chemical Physics; Physics
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2013.04.059

•Electron energy loss spectroscopy.•Ab initio calculations.•Triplet states. This Letter reports on the first measurements of the lowest lying triplet states as studied by electron energy loss spectroscopy for C4F6 isomers, hexafluoro-1,3-butadiene (1,3-C4F6), hexafluorocyclobutene (c-C4F6) and hexafluoro-2-butyne (2-C4F6). This study has been performed at an incident electron energy of 30eV, 30°, whilst sweeping the energy loss over the range 2.0–15.0eV. The electronic state spectroscopy has been investigated and the assignments supported by multi-reference quantum chemical calculations. The transition to the steepest electronic excited potential energy curve, is suggested to be dominant for 2-C4F6, due to the large broadening in its energy profile.