Mechanism of C-hydroxyimine/formamide tautomerism in solution

A. Lledos, J. Bertran

Research output: Contribution to journalArticleResearchpeer-review

12 Citations (Scopus)

Abstract

By ab initio calculations using STO-3G basis set the mechanism of tautomeric interconversion of C-hydroxyimine/formamide has been studied. While in a gas phase the barrier for the hydrogen atom transfer is 60 kcal/mole, when reactant and product are solvated by one or two water molecules this barrier goes down to 11 and 2 kcal/mole, respectively. The hydrogen atom transfer takes place through the water molecules chain. © 1984.
Original languageEnglish
Pages (from-to)233-238
JournalJournal of Molecular Structure: THEOCHEM
Volume107
Issue numberC
DOIs
Publication statusPublished - 1 Jan 1984

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