Infrared diode laser spectroscopy of the allyl radical. The ν11 band
Infrared diode laser spectroscopy of the allyl radical. The ν11 band
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烯丙基自由基的红外二极管激光光谱 ν11 波段。
DOI：
10.1063/1.463037
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发表时间：
1992
影响因子：
4.4
通讯作者：
M. Okunishi
中科院分区：
文献类型：
--
作者：
E. Hirota;C. Yamada;M. Okunishi
烯丙基自由基是通过1，5-己二烯在193 nm处的光解产生的，并通过观察ν11来检测，即，红外半导体激光动力学光谱研究CH 2对称摆动带。观察到的光谱清楚地显示了核自旋统计权重的影响，确定了分子中存在Cb 2轴。自旋-旋转分裂没有得到解决;只有一些高Ka谱线比其他谱线宽，eaa常数的上限约为200 MHz或更低。从观察到的光谱中得出的旋转常数表明分子基本上是平面的。C-C键长和CCC键角分别由基态转动常数计算为1.3869 A和123.96°，其中涉及氢的结构参数固定为从头算值。
Allyl radicals were generated by the photolysis of 1,5‐hexadiene at 193 nm and were detected by observing the ν11, i.e., CH2 symmetric wagging band by infrared diode laser kinetic spectroscopy. The observed spectrum showed clearly the effect of nuclear‐spin statistical weights, establishing the presence of a Cb2 axis in the molecule. The spin–rotation splitting was not resolved; only some high‐Ka lines were found broader than others, placing an upper limit for the eaa constant at about 200 MHz or less. The rotational constants derived from the observed spectrum indicate that the molecule is essentially planar. The C–C bond length and the CCC bond angle were calculated from the ground‐state rotational constants to be 1.3869 A and 123.96°, respectively, where structural parameters involving hydrogens were fixed to those of ab initio values.