Basic and acidic bifunctional catalysis: Application to the tautomeric equilibrium of formamide

Erika Constantino, Xavier Solans-Monfort, Mariona Sodupe, Juan Bertran

Research output: Contribution to journalArticleResearchpeer-review

9 Citations (Scopus)

Abstract

The tautomeric process of neutral formamide, HC(OH)NH→HCONH 2, catalysed by one neutral molecule (H2O, NH3 and HF) and by a proton-exchanged zeolite (HZ) has been studied by means of quantum chemical methods. The role of the catalyst in the tautomeric process depends on the relative acid-base character of the neutral molecule with respect to the formamide substrate. The analysis of the transition structures has allowed us to define two types of catalysis: the acidic and the basic bifunctional ones. The topological analysis of Bader "Atoms in Molecules" is performed in order to interpret the two types of catalysis. © 2003 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)151-158
JournalChemical Physics
Volume295
Issue number2
DOIs
Publication statusPublished - 1 Dec 2003

Fingerprint Dive into the research topics of 'Basic and acidic bifunctional catalysis: Application to the tautomeric equilibrium of formamide'. Together they form a unique fingerprint.

Cite this