The lewis acidity of the BO triple bond in methyl(oxo)borane

Bettinger H.F.; Brough S.; Grunenberg J.

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The lewis acidity of the BO triple bond in methyl(oxo)borane

机译：甲基（氧代）硼烷中BO三键的路易斯酸度

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The interaction of methyl(oxo)borane, CH_3BO, with typical Lewis bases (nitrogen based and N-heterocyclic carbenes) was investigated using density functional theory (B97-D, TPSS-D3), double hybrid density functionals (PWPB95-D3, B2PLYP-D3) in conjunction with empirical dispersion corrections, and coupled cluster theory involving singles, doubles, and a perturbative estimate of triple excitations [CCSD(T)]. A polarized quadruple-zeta basis set was used throughout. The interaction energies computed with the double-hybrid methods agree very well with CCSD(T). Compared to typical boron Lewis acids, the interaction energies are much smaller for methyl(oxo)borane, indicating that the BO triple bond results in significantly reduced Lewis acidity. An analysis of the mechanical bond strengths in CH_3BO and its complexes indicates that the relaxed BO force constants (compliance constants) and the stretching vibrations decrease with increasing strengths of the dative interactions.

机译：使用密度泛函理论（B97-D，TPSS-D3），双杂化密度泛函（PWPB95-D3，B2PLYP），研究了甲基（氧代）硼烷CH_3BO与典型的路易斯碱（氮基和N杂环卡宾）的相互作用-D3）结合经验色散校正，以及涉及单，双和三重激发的扰动估计的耦合簇理论[CCSD（T）]。整个过程中使用了极化四重Zeta基组。用双杂化方法计算的相互作用能与CCSD（T）非常吻合。与典型的硼路易斯酸相比，甲基（氧代）硼烷的相互作用能小得多，这表明BO三键导致路易斯酸度大大降低。对CH_3BO及其配合物的机械结合强度的分析表明，随和相互作用的强度增加，松弛的BO力常数（顺应常数）和拉伸振动减小。

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《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2013年第7期|共6页
作者
Bettinger H.F.; Brough S.; Grunenberg J.;
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正文语种 eng
中图分类化学;
关键词
Ab initio calculations; Boranes; Density functional calculations; Lewis acidity; Triple bonds;

机译：从头算;硼烷;密度泛函;路易斯酸度;三键;

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1. The lewis acidity of the BO triple bond in methyl(oxo)borane [J] . Bettinger H.F., Brough S., Grunenberg J. Zeitschrift fur Anorganische und Allgemeine Chemie . 2013,第7期

机译：甲基（氧代）硼烷中BO三键的路易斯酸度
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The lewis acidity of the BO triple bond in methyl(oxo)borane

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