High resolution spectra and conformational analysis of 2-butoxy radical.
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.
Stakhursky
Vadim L
VL
Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA.
Zu
Lily
L
Liu
Jinjun
J
Miller
Terry A
TA