ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A predictive ab initio MO calculation was performed for the thus far undetected sulfur analog of the vinoxy radical. Multiconfigurational self-consistent field (MCSCF) and symmetry adapted cluster expansion–configuration interaction (SAC–CI) wave functions were used to describe the electronic structure of the radical. The symmetry species of the ground state was found to be 2A‘ as in the case of the vinoxy radical. The crucial difference between the two radicals is that the thio-radical is more or less characterized as a sulfur-centered radical, CH2=CH–S⋅ whereas the oxy-radical is regarded as a carbon centered ⋅CH2–CH=O in their ground state. Excitation energies, normal modes, Franck–Condon factors, hyperfine coupling parameters, and electron affinity were predicted.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.458754
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