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Solvent Effect on the Protonation of Acetylene and Ethylene – Continuum Solvent Quantum Chemical Calculations

✍ Scribed by Alessandro Bagno; Giorgio Modena

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 234 KB
Volume: 1999
Category: Article
ISSN: 1434-193X
DOI: 10.1002/(sici)1099-0690(199911)1999:11<2893::aid-ejoc2893>3.0.co;2-t

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✦ Synopsis

The protonation of acetylene and ethylene (yielding the vinyl aqueous basicities afforded the hydration energies of the protonated bases. It was found that the aqueous protonation of and ethyl cation, respectively) was investigated computationally by ab initio calculations [B3LYP/6-31G(d,p)], in the gas acetylene is more endothermic than that of ethylene by 5 kcal/ mol, owing to the lower intrinsic basicity of the former (by 7.4 phase and in water, as modeled by the IPCM and SCIPCM continuum methods. The structures and NBO atomic charges kcal/mol), which is only partly compensated for by the more exothermic hydration (by 3.8 kcal/mol) of the vinyl cation. were thus determined for the neutral bases and their protonated forms, while the comparison of gas-phase and [a] Centro CNR Meccanismi Reazioni Organiche, Dipartimento di Chimica Organica, eled) we will also consider 1 and 2 (in addition to 3 and 4)

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