THEORETICAL-STUDY OF RAPID TOPOMERIZATION IN TETRACYCLO[4.4.4.4]-1-BORA-3,5-DIAZAPENTANE

Authors
MINYAEV RM MINKIN VI WALES DJ
Citation
Rm. Minyaev et al., THEORETICAL-STUDY OF RAPID TOPOMERIZATION IN TETRACYCLO[4.4.4.4]-1-BORA-3,5-DIAZAPENTANE, Chemical physics letters, 259(1-2), 1996, pp. 173-177
Citations number
23
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
259
Issue
1-2
Year of publication
1996
Pages
173 - 177
Database
ISI
SICI code
0009-2614(1996)259:1-2<173:TORTIT>2.0.ZU;2-G
Abstract
The rearrangement of a novel (hypothetical) stereochemical nonrigid sy stem, tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane, of the pendulum typ e has been studied by ab initio (RHF/6-31G*, RHF/DZP, BLYP/DZP and MP 2/6-31G*) calculations. The calculations show that the system undergo es rapid topomerization with a low-energy barrier of about 6.7-11.8 kc al/mol and probably possesses sufficient thermodynamic stability to be a feasible synthetic target.