DOI: 10.1515/HC.2010.008

A theoretical multinuclear NMR study of pyrazolylborates

The experimental chemical shifts and coupling constants of five borates of general formula BH_nPz_4–n [from the borohydride to tetrakis(pyrazol-1-yl)borate] anions were compared with calculations carried out at the B3LYP/6-311++G(d,p) level (GIAO for absolute shieldings), in general with satisfying results. The most stable conformations of pyrazolylborate anions are similar to those of neutral pyrazolylmethanes.