Published in
De Gruyter Open, Heterocyclic Communications, 4-6(16), 2010
DOI: 10.1515/hc.2010.008
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A theoretical multinuclear NMR study of pyrazolylborates
Journal article published in 2010 by
Ibon Alkorta 
,
José Elguero,
Rosa M. Claramunt,
Concepción López,
Dionisia Sanz
,
José Elguero,
Rosa M. Claramunt,
Concepción López,
Dionisia Sanz
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Abstract
The experimental chemical shifts and coupling constants of five borates of general formula BHn Pz4-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.