Title of article
Theoretical study of rapid topomerization in tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane
Author/Authors
Sergei Minyaev، نويسنده , , Ruslan M. and Minkin، نويسنده , , Vladimir I. and Wales، نويسنده , , David J.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1996
Pages
5
From page
173
To page
177
Abstract
The rearrangement of a novel (hypothetical) stereochemical nonrigid system, tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane, of the pendulum type has been studied by ab initio (RHF/6-31G∗∗, RHF/DZP, BLYP/DZP and MP2/6-31G∗∗) calculations. The calculations show that the system undergoes rapid topomerization with a low-energy barrier of about 6.7–11.8 kcal/mol and probably possesses sufficient thermodynamic stability to be a feasible synthetic target.
Journal title
Chemical Physics Letters
Serial Year
1996
Journal title
Chemical Physics Letters
Record number
1777980
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