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    Université de Fribourg

    Influence of connector groups on the interactions of substituents with carbon-centered radicals

    Menon, Ambili S. ; Bally, Thomas ; Radom, Leo

    In: The Journal of Physical Chemistry, 2012, vol. 116, no. 41, p. 10203–10208

    High-level G3X(MP2)-RAD calculations have been carried out to examine the effect of interposing a “connector” group (W) on the interaction between a substituent (X) and the radical center in carbon-centered radicals (•CH₂–W–X). The connector groups include −CH₂–, −CH═CH–, −C≡C–, −p-C₆H₄–, −m-C₆H₄–, and −o-C₆H₄–,...

    Université de Fribourg

    The spectroscopy and thermochemistry of phenylallyl radical chromophores

    Troy, Tyler P. ; Chalyavi, Nahid ; Menon, Ambili S. ; O'Connor, Gerard D. ; Fückel, Burkhard ; Nauta, Klaas ; Radom, Leo ; Schmidt, Timothy W.

    In: Chemical Science, 2011, vol. 2, no. 9, p. 1755-1765

    The resonant two-color two-photon ionization and laser induced fluorescence excitation spectra of the 1-phenylallyl (cinnamyl) and inden-2-ylmethyl radicals are reported. The 1-phenylallyl radical is found to fluoresce with low yield, permitting only a coarse dispersed fluorescence spectrum, while the inden-2-ylmethyl radical yields sufficient fluorescence to obtain ground-state vibrational...

    Université de Fribourg

    Effect of substituents on the stabilities of multiply-substituted carbon-centered radicals

    Menon, Ambili S. ; Henry, David J. ; Bally, Thomas ; Radom, Leo

    In: Organic & Biomolecular Chemistry, 2011, vol. 9, p. 3636-3657

    The bond dissociation energies (BDEs) and radical stabilization energies (RSEs) which result from 166 reactions that lead to carbon-centered radicals of the type ˙CH₂X, ˙CHXY and ˙CXYZ, where X, Y and Z are any of the fourteen substituents H, F, Cl, NH₂, OH, SH, CH=CH₂, C≡CH, BH₂, CHO, COOH, CN, CH₃, and CF₃, were calculated using spin-restricted and -unrestricted variants of the...