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Int. J. Mol. Sci. 2004, 5(4), 110-118; doi:10.3390/i5040110

Ab initio Study of Alkyl-oxonium Cations CnH2n+1OH2+, n=1,2,3,4

Laboratoire de Mathématiques Appliquées (L.M.A), E.N.S.Techniques Avancées 32 Boulevard Victor 75739 Paris Cedex, France
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Received: 26 November 2003 / Accepted: 5 July 2004 / Published: 8 August 2004
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Abstract

Within the framework of the itinerant radical model, the solvated electron in liquid alcohols is understood as an itinerant alkyl-oxonium ROH2. radical. As a first step in the investigation of those radicals, this study deals with the optimization of related ROH2+ alky-oxonium cations: CnH2n+1OH2+,n=1,2,3,4. The structures were optimized at the MP2/6-31G**++ level with the help of the GAMESS ab initio package. Optimized structures are reported for the following cations: MethylOxonium; EthylOxonium; 1-PropylOxonium, 2-PropylOxonium and 1-ButylOxonium, 2-ButylOxonium, IsoButylOxonium, TertButylOxonium. Optimized geometries are displayed with the help of the ChemApp Java applet. Vibrational frequencies and ZPEs have been computed, and visual depictions of expected experimental IR spectra have been simulated with the help of Lorentzian functions. View Full-Text
Keywords: Alcohols; Oxonium cations; AlkylOxonium; MethylOxonium; EthylOxonium; PropylOxonium; PropylOxonium; ButylOxonium; Ab initio; GAMESS; CaChe; SMILES; CORINA; Itinerant Radical model; Solvated Electron; Radiation Chemistry; ChemApp; Java Applet Alcohols; Oxonium cations; AlkylOxonium; MethylOxonium; EthylOxonium; PropylOxonium; PropylOxonium; ButylOxonium; Ab initio; GAMESS; CaChe; SMILES; CORINA; Itinerant Radical model; Solvated Electron; Radiation Chemistry; ChemApp; Java Applet
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Haitayan, F.; Muguet, F.F. Ab initio Study of Alkyl-oxonium Cations CnH2n+1OH2+, n=1,2,3,4. Int. J. Mol. Sci. 2004, 5, 110-118.

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Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
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