A comprehensive study of new [1,2]diazepino[4,5-b]indole derivatives molecular geometry as well as their NMR 1 H spectra by DFT method was performed. GIAOcalculated NMR 1 H chemical shifts as obtained at B3LYP/6-31G (d,p)/PCM computational level are reported for the 1,2-diazepine compounds.
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