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Jet-Cooled Spectroscopy of ortho-Hydroxycyclohexadienyl Radicals
- Source :
- The journal of physical chemistry. A. 122(45)
- Publication Year :
- 2018
-
Abstract
- The electronic spectra of the ortho-hydroxycyclohexadienyl radical have been observed following the supersonic expansion of the electric discharge products of phenol and water. Hydrogen atoms, split from water, add to the phenol ring at the ortho position, generating syn and anti rotamers with respect to the hydroxyl group. The D1 ← D0 transitions were recorded by resonance-enhanced multiphoton ionization spectroscopy. The spectrum of each isomer was isolated through hole-burning spectroscopy. The assignment and symmetry of the excited state are evaluated through ab initio calculations and are employed to assign each spectrum. Both rotamers are calculated to have a puckered ring in the excited state, leading to C1 symmetry. The spectrum of the anti isomer is assigned well using this symmetry; however, the syn isomer is assigned better in the Cs symmetry of the ground state. We use Duschinsky matrices as a tool for the spectroscopist to determine which point group to use when ab initio calculations are amb...
- Subjects :
- 010304 chemical physics
Chemistry
010402 general chemistry
Ring (chemistry)
01 natural sciences
Spectral line
0104 chemical sciences
Ab initio quantum chemistry methods
Ionization
Excited state
0103 physical sciences
Physics::Atomic and Molecular Clusters
Physical chemistry
Physics::Chemical Physics
Physical and Theoretical Chemistry
Spectroscopy
Ground state
Conformational isomerism
Subjects
Details
- ISSN :
- 15205215
- Volume :
- 122
- Issue :
- 45
- Database :
- OpenAIRE
- Journal :
- The journal of physical chemistry. A
- Accession number :
- edsair.doi.dedup.....849c53bca1d5d9798c27ebb8d1b5e2ad