Rotational spectrum of trifluoroacetone

被引：22

作者：

Evangelisti, Luca ^{[1
]}

Favero, Laura B. ^{[2
]}

Maris, Assimo ^{[1
]}

Melandri, Sonia ^{[1
]}

Vega-Toribio, Alicia ^{[3
]}

Lesarri, Alberto ^{[3
]}

Caminati, Walther ^{[1
]}

机构：

[1] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy

[2] CNR, ISMN, Sez Bologna, I-40129 Bologna, Italy

[3] Univ Valladolid, Fac Ciencias, Dept Quim Fis & Quim Inorgan, E-47011 Valladolid, Spain

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2010年 / 259卷 / 02期

关键词：

Rotational spectroscopy; Large-amplitude motions; Jet spectroscopy; Molecular structure; MICROWAVE-SPECTRUM; INTERNAL-ROTATION; MILLIMETER-WAVE; MOLECULAR-BEAM; SPECTROSCOPY; SPECTROMETER; ACETONE; ACID;

D O I：

10.1016/j.jms.2009.11.004

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

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.

引用

页码：65 / 69

页数：5

共 23 条

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[Anonymous], 2004, THESIS U HANNOVER HA

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