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IJC-B Vol.47B(01) [January 2008] >


Title: Conformational analysis of N₁,N₅ diacyltetrahydro 1,5 benzodiazepin 2 ones using NMR spectra and semiempirical MO calculations
Authors: Venkatraj, M
Ponnuswamy, S
Jeyaraman, R
Keywords: N₁,N₅ diacyltetrahydro-1,5-benzodiazepin 2 one
NMR spectra
Semiempirical MO calculation
Boat conformation
N₁,N₅ diacetyl
N₁,N₅ dibenzoyl
Issue Date: Jan-2008
Publisher: CSIR
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.
Page(s): 129-135
ISSN: 0376-4699
Source: IJC-B Vol.47B(01) [January 2008]

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