On the Potential Catalytic Role of Electron Capture in Gas-Phase Condensation Reactions: A Theoretical Exploratory Study of the CH2O2 and CH3ON Systems

Autor:	Alain Sevin, Hilaire Chevreau, Fabrice Gardebien, Christine Dézarnaud-Dandine
Rok vydání:	2001
Předmět:	Formamide chemistry.chemical_compound Reaction mechanism Chemistry Ab initio quantum chemistry methods Computational chemistry Electron capture Electron affinity Physical and Theoretical Chemistry Condensation reaction Potential energy Atomic and Molecular Physics and Optics Catalysis
Zdroj:	ChemPhysChem. 2:583-590
ISSN:	1439-7641 1439-4235
DOI:	10.1002/1439-7641(20011015)2:10<583::aid-cphc583>3.0.co;2-7
Popis:	The potential activation by electron capture of H2+CO2 or CO+H2O reactions, leading to HCOOH (formic acid), and of CO+NH3, HCN+H2O and HNC+H2O reactions, leading to HC(O)NH2 (formamide), have been studied theoretically. Ab initio calculations at the DFT, CCSD, CCSD(T) and QCISD(T) levels have been performed with the 6-311G(3df,2p) and 6-311+G(3df,2p) basis sets, whose performances are compared in the evaluation of the negative electron affinities of HCN and HNC. A routine method, CCSD/6-311+G(3df,2p)//B3LYP/6-311G(3df,2p), was then used for a survey of the potential energy surfaces of the above reactions. It has been shown that a promising reaction pathway was found in the catalytic anionic activation of HNC+H2O condensation, at an energy ≤2 eV for the incident electron.
Databáze:	OpenAIRE
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