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 dete...

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Published inThe Journal of chemical physics Vol. 125; no. 9; p. 094316
Main Authors Stakhursky, Vadim L, Zu, Lily, Liu, Jinjun, Miller, Terry A
Format Journal Article
LanguageEnglish
Published United States 07.09.2006
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Summary: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.
ISSN:0021-9606
DOI:10.1063/1.2345362