THE MNDO STUDY OF THE POTENTIAL-ENERGY SURFACE FOR 1,5-H-MIGRATION INTHE RADICALS CCL2(CH2)2X(ME)2ET (X=C,SI,GE)

Authors
PINYASKIN WV STANKEVICH IV GASANOV RG CHISTYAKOV AL
Citation
Wv. Pinyaskin et al., THE MNDO STUDY OF THE POTENTIAL-ENERGY SURFACE FOR 1,5-H-MIGRATION INTHE RADICALS CCL2(CH2)2X(ME)2ET (X=C,SI,GE), Russian chemical bulletin, 42(1), 1993, pp. 87-89
Citations number
6
Categorie Soggetti
Chemistry
Journal title
Russian chemical bulletin → ACNP
ISSN journal
10665285
Volume
42
Issue
1
Year of publication
1993
Pages
87 - 89
Database
ISI
SICI code
1066-5285(1993)42:1<87:TMSOTP>2.0.ZU;2-O
Abstract
The optimal geometries of the radicals CCl2(CH2)2X(Me)2Et [R1(X)] and CHCl2(CH2)2XMe2CHMe [R2(X)] (X = C, Si, Ge) and the transition state s tructures for 1,5-hydrogen migration in the radical R1(X) (R1(X) --> R 2(X)) are determined by use of the MNDO method with unrestricted Hartr ee-Fock approximation. It is found that the activation energies of the se reactions increase on going from C to Si by 1.40 kcal/mole and decr ease on going from Si to Ge by 0.56 kcal/mole.