A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy

被引：32
作者：
Ha Vinh Lam Nguyen [1 ,2 ]
Mouhib, Halima [1 ]
Klahm, Sebastian [1 ]
Stahl, Wolfgang [1 ]
Kleiner, Isabelle [2 ]
机构：
[1] Rhein Westfal TH Aachen, Inst Phys Chem, D-52074 Aachen, Germany
[2] Univ Paris Est & Paris Diderot, CNRS, LISA, UMR 7583, F-94010 Creteil, France
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2013年 / 15卷 / 25期
关键词：
SPECTRUM; CONFORMATIONS; ACETATE;
D O I：
10.1039/c3cp50271f
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The microwave spectrum of linalool, an acyclic monoterpene, was recorded for the first time in the range from 9 to 16 GHz. The only conformer observed under molecular beam conditions was assigned. Fitting the rotational spectrum with two different programs treating internal rotation yielded the rotational constants A = 1.64674020(46) GHz, B = 0.68219862(16) GHz, C = 0.61875100(20) GHz, and the centrifugal distortion constants. The standard deviation of the fit was close to experimental accuracy. A-E splittings due to the internal rotation of one methyl group could be resolved and the internal rotation barrier was determined to be 400.20(64) cm(-1). The results from microwave spectroscopy were used to validate the molecular geometry obtained from quantum chemical calculations.
引用
收藏
页码：10012 / 10018
页数：7
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