Rotational spectrum of trifluoroacetone
Rotational spectrum of trifluoroacetone
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DOI：
10.1016/j.jms.2009.11.004
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发表时间：
2010-02-01
影响因子：
1.4
通讯作者：
Caminati, Walther
中科院分区：
文献类型：
--
作者：
Evangelisti, Luca;Favero, Laura B.;Caminati, Walther
用脉冲喷射傅里叶变换微波光谱对5种1，1，1-三氟丙酮同位素的转动光谱进行了归属。由于甲基的内部旋转，所有的旋转转变都表现为二重态。用主轴法(PAM)和组合轴法(CAM)分析隧道分裂，可以准确地确定三重势垒对甲基内旋的高度及其取向，从而分别得到V-3=3.28和3.10kJ·mol(-1)。还报道了分子骨架的r(S)几何构型、分子的部分r(0)结构和支持从头计算。(C)2009 Elsevier Inc.保留所有权利。
The rotational spectra of 5 isotopologues of 1,1,1-trifluoroacetone have been assigned using pulsed-jet Fourier-transform microwave spectroscopy. All rotational transitions appear as doublets, due to the internal rotation of the methyl group. Analysis of the tunneling splittings using both the principal axis method (PAM) and the combined axis method (CAM) methods allows to determine accurately the height of the threefold barrier to internal rotation of the methyl group, and its orientation, leading to V-3 = 3.28 and 3.10 kJ mol(-1), respectively. The r(s) geometry of the molecular skeleton, a partial r(0) structure of the molecule and supporting ab initio calculations are also reported. (C) 2009 Elsevier Inc. All rights reserved.