A theoretical multinuclear NMR study of pyrazolylborates

Heterocyclic communications

article

Ibon Alkorta¹  José Elguero¹  Rosa M. Claramunt²  Concepción López²  Dionisia Sanz² 

[1] Instituto de Química Médica;Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias

关键词: B3LYP/6-311++G(d;    p);    coupling constants;    GIAO;    NMR;    pyrazolylborates;    pyrazolylmethanes;   

DOI  :  10.1515/HC.2010.008

学科分类：内科医学

来源: De Gruyter

【 摘 要 】

The experimental chemical shifts and coupling constants of five borates of general formula BH n Pz 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.

【 授权许可】

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