期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 121, 期 5, 页码 1163-1167出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b12724
关键词
-
资金
- National Science Foundation in Korea [2014R1A1A4A01007152, 2016R1D1A3B03935921]
- National Research Foundation of Korea [2014R1A1A4A01007152, 2016R1D1A3B03935921] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
We have measured the high-resolution vibrational spectra of a thietane (trimethylene sulfide) cation in the gas phase by employing the vacuum ultraviolet mass analyzed threshold ionization (VUV-MATI) spectroscopic technique. Peaks in the low frequency region of the observed MATI spectrum of thietane originate from a progression of the ring-puckering vibrational mode (typical in small heterocyclic molecules), which is successfully reproduced by quantum-chemical calculations with 1D symmetric double-well potentials along the ring puckering coordinates on both the S-0 and D-0 states, the ground electronic states of neutral and cation of thietane, respectively. The values of the interconversion barrier and the ring-puckering angle on the S-0 state, the parameters used for the quantum-chemical calculations, were assumed to be 274 cm(-1) and 26 degrees. The barrier and the angle on the D-0 state, however, are found to be 48.0 cm(-1) and 18.2 degrees, respectively, where such small barrier height and puckering angle for the cation suggest that the conformation of thietane cation on the D-0 state should be more planar-than that of the thietane neutral.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据