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 language | English |
---|---|
Pages (from-to) | 151-158 |
Journal | Chemical Physics |
Volume | 295 |
Issue number | 2 |
DOIs | |
Publication status | Published - 1 Dec 2003 |