ISSN:
0749-1581
Keywords:
1,3,4,5-Tetrahydro-2H-1,5-benzodiazepin-2-ones
;
Conformation
;
Conformational energy differences
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An investigation of the molecular dynamics of substituted 1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one derivatives revealed that these molecules adopt cycloheptadiene-like boat conformations. There is an equilibrium between the quasi-axial and the quasi-equatorial conformer in which the quasi-axial conformer is predominant. The difference in their conformational energies is less than 1 kcal mol-1. The most important factor influencing the energy barrier between the conformers is the presence of a substituent other than hydrogen at N-1. Our findings disprove earlier reports by other workers.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260270417
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