MNDO PM3 STUDY OF THE MECHANISM OF A MODEL REACTION BETWEEN METHANE AND BR+ CATION/

Authors
CHISTYAKOV AL STANKEVICH IV GAMBARYAN NP AKHREM IS
Citation
Al. Chistyakov et al., MNDO PM3 STUDY OF THE MECHANISM OF A MODEL REACTION BETWEEN METHANE AND BR+ CATION/, Russian chemical bulletin, 47(9), 1998, pp. 1666-1669
Citations number
19
Categorie Soggetti
Chemistry
Journal title
Russian chemical bulletin → ACNP
ISSN journal
10665285
Volume
47
Issue
9
Year of publication
1998
Pages
1666 - 1669
Database
ISI
SICI code
1066-5285(1998)47:9<1666:MPSOTM>2.0.ZU;2-M
Abstract
The structure of complexes formed in the [CH4+Br+] system was simulate d by the MNDO/PM3 method. Along with five local minima, a number of st ationary points at which the Hessians have only one negative eigenvalu e were found on the potential energy surface of this system. The resul ts obtained were used for interpretation of the mechanisms of reaction s occurring in the [CH4+Br+] system.