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- W2530671757 abstract "Experimental and computational quantum chemistry investigations of the gas-phase ion–molecule reactions between the distonic ions +H3N(CH2)nS• (n = 2–4) and the reagents dimethyl disulfide, allyl bromide, and allyl iodide demonstrate that intramolecular hydrogen bonding can modulate the reactivity of thiyl radicals. Thus, the 3-ammonium-1-propanethiyl radical (n = 3) exhibits the lowest reactivity of these distonic ions toward all substrates. Theoretical calculations on this distonic ion highlight that its most stable conformation involves a six-membered ring configuration, and that it has the strongest intramolecular hydrogen bond. In addition, the calculations indicate that the barrier heights for radical abstraction by this hydrogen-bond-stabilized 3-ammonium-1-propanethiyl radical are the highest among the systems examined, consistent with the experimental observations." @default.
- W2530671757 created "2016-10-21" @default.
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- W2530671757 date "2016-10-11" @default.
- W2530671757 modified "2023-10-18" @default.
- W2530671757 title "Role of Hydrogen Bonding on the Reactivity of Thiyl Radicals: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach" @default.
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- W2530671757 doi "https://doi.org/10.1021/acs.jpca.6b08544" @default.
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