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|Title:||Conformational analysis of N₁,N₅ diacyltetrahydro 1,5 benzodiazepin 2 ones using NMR spectra and semiempirical MO calculations|
|Keywords:||N₁,N₅ diacyltetrahydro-1,5-benzodiazepin 2 one;NMR spectra;Semiempirical MO calculation;Boat conformation;N₁,N₅ diacetyl;N₁,N₅ dibenzoyl|
|Abstract:||The stereochemistry of N₁,N₅ diacyltetrahydro-1,5-benzodiazepin 2 ones 4 and 5 have been studied using NMR spectral techniques and semiempirical MO calculations (AM1 and PM3 methods). The N₁,N₅ diacetyl- and N₁,N₅ dibenzoyltetrahydro-4-methyl 1,5 benzodiazepin 2 ones (4 and 5, respectively) prefer boat conformations BE with endo orientations of the acyl groups at N1 and exo orientations of the acyl groups at N₅ positions. The X-ray crystal structure of N₁,N₅ dibenzoyltetrahydro 4 methyl 1,5 benzodiazepin 2 one 5 also supported the preference for the boat conformation (BE) with endo and exo orientations of benzoyl groups at N1 and N5 positions, respectively.|
|Appears in Collections:|| IJC-B Vol.47B(01) [January 2008]|
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|IJCB 47B(1) (2008) 129-135.pdf||148.78 kB||Adobe PDF||View/Open|
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