Basic and acidic bifunctional catalysis: application to the tautomeric equilibrium of formamide
Basic and acidic bifunctional catalysis: application to the tautomeric equilibrium of formamide
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DOI：
10.1016/j.chemphys.2003.08.003
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发表时间：
2003-12-01
期刊：
影响因子：
2.3
通讯作者：
Bertran, J
中科院分区：
文献类型：
--
作者：
Constantino, E;Solans-Monfort, X;Bertran, J
用量子化学方法研究了中性甲酰胺HC(OH)NH—> HCONH2在一个中性分子（H2O、NH3和HF）和质子交换沸石（HZ）催化下的互变异构过程。催化剂在互变异构过程中的作用取决于中性分子相对于甲酰胺底物的酸碱性质。对过渡结构的分析使我们能够定义两种类型的催化：酸性和碱性双功能催化。为了解释这两种类型的催化，进行了巴德尔“分子中的原子”的拓扑分析。(C) 2003 Elsevier B.V.版权所有
The tautomeric process of neutral formamide, HC(OH)NH --> HCONH2, 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. (C) 2003 Elsevier B.V. All rights reserved.