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

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
* Author to whom correspondence should be addressed.
Received: 26 November 2003; Accepted: 5 July 2004 / Published: 8 August 2004
PDF Full-text Download PDF Full-Text [158 KB, uploaded 28 August 2008 16:06 CEST]
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.
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

Article Statistics

Load and display the download statistics.

Citations to this Article

Cite This Article

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.

AMA Style

Haitayan F, Muguet FF. Ab initio Study of Alkyl-oxonium Cations CnH2n+1OH2+, n=1,2,3,4. International Journal of Molecular Sciences. 2004; 5(4):110-118.

Chicago/Turabian Style

Haitayan, Frédéric; Muguet, Francis F. 2004. "Ab initio Study of Alkyl-oxonium Cations CnH2n+1OH2+, n=1,2,3,4." Int. J. Mol. Sci. 5, no. 4: 110-118.

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