MECHANISM OF THE CONCERTED RING EXPANSION OF SINGLET CYCLOPROPYL NITRENE

Citation
Hb. Sun et al., MECHANISM OF THE CONCERTED RING EXPANSION OF SINGLET CYCLOPROPYL NITRENE, Chemical physics letters, 228(1-3), 1994, pp. 268-272
Citations number
9
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
228
Issue
1-3
Year of publication
1994
Pages
268 - 272
Database
ISI
SICI code
0009-2614(1994)228:1-3<268:MOTCRE>2.0.ZU;2-5
Abstract
The isomerization by concerted ring expanding of singlet cyclopropyl n itrene has been studied using the self-consistent field (SCF) method w ith the 3-21G basis set. The transition state has been obtained. The d isrotation-conrotation mechanism has been proposed and discussed with the Woodward-Hoffmann approach. The barrier height for the ring expans ion is 38.89 kJ/mol and the released energy is 232.21 kJ/mol. The rela tive structure data are given.