Spectroscopy Letters, 46, 91–99 (2013)

DOI: 10.1080/00387010.2012.691597

Theoretical and Experimental NMR Study of a Series of Five Nitrobenzene-1,2-Diamines

1H-, 13C-, and 15N-NMR studies of five nitrobenzene-1,2-diamines in solution and solid state have been achieved and the experimental chemical shifts and coupling constants agree with the theoretical values obtained at the B3LYP/6-311 + +G(dp) computational level using the geometries fully optimized with the hybrid HF/DFT B3LYP method and the 6-31G(d) basis set. The GIAO approximation has been used to calculate the absolute shieldings. The contribution of the substituents to the 15N chemical shifts of the amino groups could be quantified using a presence/absence matrix and a multiple regression.