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.
2004
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/163659
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