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法计算模型,分析了桥联键的成键机制,解释了硅酸盐的通常性质。以体系总能量随桥角变化关系,解释了硅酸盐矿物及沸石分子筛中桥角Si-O-T出现的范围和几率。 由计算结果还发现,桥氧上具有较高的非键p-电子电荷Q_o~n,并随桥氧的第三配原子性质和距离R(M-O~(br))而变化,使桥氧具有授受电子的双重性质。在此基础上,探讨了沸石分子筛的碳离子催化活性机理,提出了锁与匙匹配原子对的催化活性中心的新观点。
The method was used to calculate the model. The bonding mechanism of bridge bonds was analyzed and the common properties of silicates were explained. Taking the total energy of the system as a function of bridge angle, the range and probability of Si-O-T bridging in silicate minerals and zeolite molecular sieves were explained. It is also found from the calculated results that the bridging oxygen has a higher non-bond p-electron charge Q_o ~ n and changes with the third atom of bridging oxygen and the distance R (MO ~ (br)), The dual nature of granting electrons. Based on this, the mechanism of carbon ion catalytic activity of zeolite molecular sieve was discussed, and a new view of the catalytic activity center of atom-pair matching atomic and key locking was proposed.