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- W2951977761 abstract "Electronic properties of aryl radicals obtained by removing single hydrogen atoms from the sterically congested regions of benzo[c]phenanthrene, biphenyl, triphenylene, phenanthrene, and perylene are studied at the UBLYP/6-311G level of theory. Two structures are considered by each radical, the classical one involving a C-H.C arrangement of atoms and the nonclassical one possessing a three-center C-H-C linkage. The five nonclassical radicals under study are found to be transition states for degenerate 1,4- and 1,5-hydrogen shift reactions that interconvert the classical species. However, the results of the present calculations indicate that the nonclassical structures with the C-H distances in the C-H-C linkages shorter than 1.34 A should be energy minima representing potentially observable chemical systems. The predicted energy barrier to the 1,5-hydrogen shift in the 1-benzo[c]phenanthrenyl radical is only 9.3 kcal/mol (6.1 kcal/mol with the zero-point energies included), making the hydrogen migration in this system facile at relatively low temperatures. Rigorous analysis of the computed electronic wave functions provides a clear-cut picture of bonding in both the classical and nonclassical aryl radicals." @default.
- W2951977761 created "2019-06-27" @default.
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- W2951977761 date "2010-08-04" @default.
- W2951977761 modified "2023-09-26" @default.
- W2951977761 title "ChemInform Abstract: Nonclassical Aryl Radicals: Intermediates or Transition States for the Hydrogen Shift Reactions?" @default.
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- W2951977761 doi "https://doi.org/10.1002/chin.199641049" @default.
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