The effect of BeX₂ (X =H, F, Cl, Br and CN) on the C-H bond activation of some aldehyde, ketone and imine molecules were assessed theoretically by the B3LYP/6-311++G(d,p) method. The interaction of BeX₂ derivatives with oxygen atom in aldehydes and ketones as well as with nitrogen atom in imine molecules was studied. The interaction of beryllium atom with the carbonyl or imine functional groups stabilizes the conjugated bases after deprotonation which promotes C-H bond dissociation in all sample molecules. The acidity enhancement strongly depends on the ability of X moiety for charge distribution so that, the maximum acidity increasing is obtained by Be(CN)₂ molecule. After deprotonation, charge distribution by Be(CN)₂ leads stability of the conjugated base and as a result, increases the acidity. ΔH_form and ΔG_form (Enthalpies and Gibbs free energies of complex formation with BeX₂), ΔH_acid and ΔG_acid (Enthalpies and Gibbs free energies of deprotonation process in the absence and presence of BeX₂) were used for evaluating of acidity as the main parameter for C-H bond activation. Using these strategies, it was found that the beryllium compounds specially Be(CN)₂ leads to activate C-H bonds in variety molecules and it can be used as a promising suitable catalyst for C-H functionalization organic syntheses.

通过B3LYP / 6-311 ++ G（d，p）方法从理论上评估了BeX ₂（X = H，F，Cl，Br和CN）对某些醛，酮和亚胺分子CH键活化的影响。研究了BeX ₂衍生物与醛和酮中的氧原子以及亚胺分子中的氮原子的相互作用。铍原子与羰基或亚胺官能团的相互作用在去质子化后稳定了共轭碱基，从而促进了所有样品分子中的CH键解离。酸度的增强强烈依赖于X部分电荷分布的能力，因此，最大的酸度增加是通过Be（CN）₂分子获得的。去质子化后，Be（CN）_2的电荷分布导致共轭碱的稳定性，结果增加了酸度。使用ΔH_形式和ΔG_形式（与BeX ₂形成复合物的焓和吉布斯自由能），ΔH_酸和ΔG_酸（在不存在和存在BeX ₂的情况下去质子化过程的焓和吉布斯自由能）来评估酸度。 CH键活化的主要参数。使用这些策略，发现铍化合物特别是Be（CN）₂可以激活各种分子中的CH键，并且可以用作有希望的适合CH功能化有机合成的催化剂。