Ab Initio Calculations of the Protonated Forms of Vinyl Methyl and Allenyl Methyl Ethers and Sulfides

Author： Abramov A.V.     Vashchenko A.V.   Frolov Y.L.  

Publisher： Springer Publishing Company

ISSN： 0022-4766

Source： Journal of Structural Chemistry, Vol.43, Iss.2, 2002-03, pp. : 218-224

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

The torsion potentials of the protonated forms of vinyl methyl and allenyl methyl ethers and sulfides were calculated by the ab initio HF, MP2, and B3LYP methods. The requirements to calculations of series of these compounds were established. It was confirmed that preferable protonation occurs on the beta-carbon atom. Proton affinity energies were calculated. For allenyl methyl sulfide, rotamers may be formed in the gas phase under normal conditions.

Related content

N′,N′-dialkylhydrazides and their protonated forms: ab initio calculations and studies by physical methods

By Gusev V.   Batueva T.   Feshin V.   Nasrtdinova T.   Radushev A.   Maiorova O.   Karmanov V.  

Russian Journal of General Chemistry, Vol. 79, Iss. 11, 2009-11 ,pp. : 2354-2358 (5)

MAIK Nauka/Interperiodica

Access to resources Recommend Favorite

Ab initio calculations, Raman and NMR investigation of the plastic crystal di-methyl pyrrolidinium iodide

By Adebahr J.   Johansson P.   Jacobsson P.   MacFarlane D.R.   Forsyth M.  

Electrochimica Acta, Vol. 48, Iss. 14, 2003-06 ,pp. : 2283-2289 (7)

Elsevier

Access to resources Recommend Favorite

Structure and spectra of 1,3-dioxanes. microwave spectrum, structural parameters, and ab initio calculations of 5-methyl-1,3-dioxane

By Mamleev A.   Gunderova L.   Galeev R.   Shapkin A.   Faizullin M.   Nikitina A.   Shornikov D.  

Journal of Structural Chemistry, Vol. 51, Iss. 2, 2010-04 ,pp. : 238-243 (6)

Springer Publishing Company

Access to resources Recommend Favorite

An investigation of the ion–molecule interactions of protonated glycine with ammonia by high pressure mass spectrometry and ab initio calculations

By Wu Ronghu   McMahon Terry B  

Canadian Journal of Chemistry, Vol. 83, Iss. 11, 2005-11 ,pp. : 1978-1993 (16)

NRC Research Press

Access to resources Recommend Favorite

Efficient and Selective Demethylation of Heteroaryl Methyl Ethers in the Presence of Aryl Methyl Ethers

By Soni Ajay   Dutt Akhilesh   Sattigeri Viswajanani   Cliffe Ian  

Synthetic Communications, Vol. 41, Iss. 12, 2011-01 ,pp. : 1852-1857 (6)

Taylor & Francis Ltd

Access to resources Recommend Favorite