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

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

doi:10.1016/j.chemphys.2003.08.003

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

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

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-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 language	English
Pages (from-to)	151-158
Journal	Chemical Physics
Volume	295
Issue number	2
DOIs	https://doi.org/10.1016/j.chemphys.2003.08.003
Publication status	Published - 1 Dec 2003

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title = "Basic and acidic bifunctional catalysis: Application to the tautomeric equilibrium of formamide",

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. {\textcopyright} 2003 Elsevier B.V. All rights reserved.",

author = "Erika Constantino and Xavier Solans-Monfort and Mariona Sodupe and Juan Bertran",

year = "2003",

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T1 - Basic and acidic bifunctional catalysis: Application to the tautomeric equilibrium of formamide

AU - Constantino, Erika

AU - Solans-Monfort, Xavier

AU - Sodupe, Mariona

AU - Bertran, Juan

PY - 2003/12/1

Y1 - 2003/12/1

N2 - 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.

AB - 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.

U2 - 10.1016/j.chemphys.2003.08.003

DO - 10.1016/j.chemphys.2003.08.003

M3 - Article

VL - 295

SP - 151

EP - 158

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 2

ER -