What question did this study set out to answer?

Determine the absolute transition moment directions and electronic state symmetries for the phenoxyl radical and its isotopomers.

December 1, 2001The Journal of Chemical Physics

Electronic states of the phenoxyl radical

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Authors

JRJuliusz G. RadziszewskiRoskilde University MGMichał GilInstitute of Physical Chemistry JSJens Spanget‐LarsenRoskilde University

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Implication

Spectroscopic study reveals transition moment directions and symmetries of excited electronic states in phenoxyl radicals, demonstrating high agreement with density functional theory.

Key Points

Determine the absolute transition moment directions and electronic state symmetries for the phenoxyl radical and its isotopomers.
Immobilized the phenoxyl radical and two of its isotopomers in cryogenic argon matrices.
Performed UV-VIS and infrared polarization spectroscopy to measure electronic and infrared linear dichroism.
Modeled electronic transitions using time-dependent density functional theory at the TD-UB3LYP/cc-pVTZ level.
Assigned four prominent absorption bands at 16,000, 25,200, 33,900, and 41,800 cm⁻¹ to ²A₁, ²B₁, ²A₁, and ²B₁ π–π* electronic states, respectively.
Assigned a very weak near-infrared band near 8,900 cm⁻¹ to an optically forbidden ²B₂ n–π* electronic transition.
Observed close agreement between the experimentally determined electronic transitions and the computational predictions.

Cite This Study

Radziszewski et al. (2001) studied this question.

synapsesocial.com/papers/6a816d39077e7aa907c43bfc https://doi.org/10.1063/1.1415465

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Implication

Spectroscopic study reveals transition moment directions and symmetries of excited electronic states in phenoxyl radicals, demonstrating high agreement with density functional theory.

Electronic states of the phenoxyl radical

Discussion

Member takes

Implication

Key Points

Cite This Study

Electronic states of the phenoxyl radical

Discussion

Member takes

Implication

Key Points

Cite This Study

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