Stakhursky Vadim L, Zu Lily, Liu Jinjun, Miller Terry A
Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA.
J Chem Phys. 2006 Sep 7;125(9):094316. doi: 10.1063/1.2345362.
We have recorded five high resolution (200 MHz), rotationally resolved, vibrational bands of the B-X electronic transition of 2-butoxy. Two bands of the 2-butoxy spectrum have been rotationally analyzed and assigned to two different geometrical conformers of the molecule. The analyses allow the determination of the six experimental rotational constants defined by the geometry of the species in the ground (X) and excited (B) electronic states and also four spin-rotation constants for the X electronic state of the conformers. Comparison of the experimental rotational constants with the results of ab initio computations provides unambiguous conformational assignment of these bands. This approach can be extended to assign two other spectral bands to the third 2-butoxy conformer.
我们记录了2-丁氧基B-X电子跃迁的五个高分辨率（200 MHz）、转动分辨的振动带。对2-丁氧基光谱的两个带进行了转动分析，并将其归属于该分子的两种不同几何构象。这些分析使得能够确定由基态（X）和激发态（B）电子态中物种的几何结构定义的六个实验转动常数，以及构象体X电子态的四个自旋-转动常数。将实验转动常数与从头算计算结果进行比较，为这些谱带提供了明确的构象归属。这种方法可以扩展，以将另外两个光谱带归属于第三种2-丁氧基构象体。
