Réactivité de L'Acide Fulminique=Transfert Intramoléculaire Du Proton Et Protonation Des Produits D'Addition
- 1 January 1981
- journal article
- research article
- Published by Wiley in Bulletin des Sociétés Chimiques Belges
- Vol. 90 (7) , 681-695
- https://doi.org/10.1002/bscb.19810900705
Abstract
In this work we study the further transformations of the addition products of the fulminic acid HCNO. The proton 1,3‐and 1,4‐intramolecular transfer and the anions protonation are investigated. All the calculations have been carried out by using the LCAO‐SCF‐MO method of Roothaan and the STO‐3G and 4‐31G basis sets of Pople.We show the transformation can follow different ways. The electrostatic potential is unable to predict the site of the anion protonation.Finally the proton 1,3‐and 1,4‐intramolecular transfer have activation barriers respectively of about 60 kcal mol−1 and 10 kcal mol−1 in gaseous phase (4‐31G basis set).Keywords
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