FT-IR and theoretical study of 3,5-dimethyl-1H-pyrazole-1-carboxamidine (L) and the complexes CoL<inf>2</inf>(H<inf>2</inf>O)<inf>2</inf>(NO<inf>3</inf>)<inf>2</inf>, NiL<inf>2</inf>(H<inf>2</inf>O)<inf>2</inf>(NO<inf>3</inf>)<inf>2</inf>

Abstract

In the paper a joint experimental and theoretical study of 3,5-dimethyl-1H-pyrazole-1-carboxamidine (L) as well as its complexes CoL2(H2O)2(NO3)2 and NiL2(H2O)2(NO3)2 is reported. On the basis of FT-IR experiments and a DFT-derived scaled quantum mechanical force field the normal coordinate analysis of L was carried out. The FT-IR spectra of the two complexes were interpreted using the present assignment of L and computed vibrational data of the complexes. The ionic and charge transfer interactions in the complexes were assessed by means of natural bond orbital (NBO) analysis. © 2008 Elsevier B.V. All rights reserved.