Editor-in-Chief: Strekowski, Lucjan
Ed. by Baumstark, Alfons L. / Saczewski, Jaroslaw / Stephens, Chad / Yamada, Hidetoshi
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A theoretical multinuclear NMR study of pyrazolylborates
The experimental chemical shifts and coupling constants of five borates of general formula BHnPz4–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.
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