oa South African Journal of Chemistry - The Dependence of 1J(C, H) and 3J(C, H) on a Nitrogen Lone-pair and Carbonyl Group. Application to Diazepam

Volume 57, Issue 1
  • ISSN : 0379-4350



The relatively large difference in the directly bonded (C, H) coupling constants of the C(3) methylene group in diazepam can be attributed to the spatial relationship of the C(3)-H bonds and the C(2)=O group and N(4)-lone pair. INDO-FTP calculated <sup>1</sup>J(C-3, H) values reveal a linear relationship with the C(2)-C(3)-N(4)-C(5) dihedral angle, a non-linear relationship with the C-H bond length and small negative change depending on the N(1)-C(2)-C(3)-N(4) dihedral angle. The INDO-FTP calculated <sup>3</sup>J(C-5, H) values depend on the corresponding dihedral angle and the spatial relationships of the C=N double bond and the aryl group.

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