NEW CONCEPTS OF THE MECHANISM OF HYDROGEN-EXCHANGE BETWEEN ORGANIC-MOLECULES AND STRONG ACIDIC CENTERS

Authors
BORISOV YA ZOLOTAREV YA LASKATELEV EV MYASOEDOV NF
Citation
Ya. Borisov et al., NEW CONCEPTS OF THE MECHANISM OF HYDROGEN-EXCHANGE BETWEEN ORGANIC-MOLECULES AND STRONG ACIDIC CENTERS, Russian chemical bulletin, 45(7), 1996, pp. 1764-1766
Citations number
11
Categorie Soggetti
Chemistry
Journal title
Russian chemical bulletin → ACNP
ISSN journal
10665285
Volume
45
Issue
7
Year of publication
1996
Pages
1764 - 1766
Database
ISI
SICI code
1066-5285(1996)45:7<1764:NCOTMO>2.0.ZU;2-S
Abstract
Ab initio calculations of the activation energy of the reaction of hyd rogen exchange between the methane molecule and the H3O+ ion in the ga seous phase have been carried out by using Hartree-Fock methods and Mo eller-Plesset second order perturbation theory (MP2) methods. The stru cture of the transition state of this reaction has been found. The int eraction of the H3O+ ion with molecules of aliphatic hydrocarbons and amino acids has been studied by the semiempirical AML method.