The reactions of the phenylium, C6H5+, and the naphtylium, C10H7+, cations with D-2 molecules are investigated at B3LYP/6-31G* level of theory. Our calculations indicate that the reactivity of C6H5+ and C10H7+ is dominated by the substitution of one or two hydrogen atoms with deuterium leading to isotope-exchange processes.
Phenylium and naphtylium cations in the interstellar medium: a density functional study on their reactivity towards D2 molecules
ROSI, Marzio;SGAMELLOTTI, Antonio
2004
Abstract
The reactions of the phenylium, C6H5+, and the naphtylium, C10H7+, cations with D-2 molecules are investigated at B3LYP/6-31G* level of theory. Our calculations indicate that the reactivity of C6H5+ and C10H7+ is dominated by the substitution of one or two hydrogen atoms with deuterium leading to isotope-exchange processes.File in questo prodotto:
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