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本文对杂氮硼三环进行了~(11)B NMR研究和CN DO/Ⅱ计算。实验和计算结果均证实了这类化合物分子中B←N配位键的存在。实验结果还表明,~(11)B化学位移受环的大小,取代基的性质与位置和立体位阻等因素的影响。计算结果还表明,B←N配位键的强度约为“纯共价双电子键”的一半左右,比杂氮硅三环类化合物中的Si←N配位键要强,因而也就更稳定。
In this paper, ~ (11) B NMR and CN DO / Ⅱ calculations were carried out for the diboron triazines. Both experimental and computational results confirm the existence of B ← N coordination bonds in the molecules of these compounds. The experimental results also show that the chemical shifts of ~ (11) B are affected by such factors as the size of the ring, the nature and location of the substituents and steric hindrance. The calculated results also show that the strength of the B ← N coordination bond is about half that of the “pure covalent double electron bond” and is more stable than the Si ← N coordination bond in the heterosilazan tricyclic compounds .