A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy
A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy
复制标题
DOI：
10.1039/c3cp50271f
复制
发表时间：
2013-01-01
影响因子：
3.3
通讯作者：
Kleiner, Isabelle
中科院分区：
文献类型：
--
作者：
Ha Vinh Lam Nguyen;Mouhib, Halima;Kleiner, Isabelle
首次在9 ~ 16 GHz范围内记录了芳樟醇的微波波谱。唯一的构象分子束条件下观察到的分配。用两种处理内旋的不同程序拟合转动谱，得到转动常数A = 1.64674020（46）GHz，B = 0.68219862（16）GHz，C = 0.61875100（20）GHz，以及离心畸变常数。拟合的标准偏差接近实验精度。由于一个甲基的内旋转而引起的A-E分裂可以分辨，并且内旋转势垒被确定为400.20（64）cm（-1）。从微波光谱的结果被用来验证从量子化学计算得到的分子几何形状。
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.