| 硅酸盐中桥联键的机制及其性质的CNDO/2法研究 |
| STUDY ON MECHANISM OF BRIDGING BOND AND ITS PROPERTIES IN SILICATES BY CNDO/2 METHOD |
|
摘要:  为CNDO/2
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Qon,并随桥氧的第三配原子性质和距离R(M-Obr)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. |
| 关键词: 硅酸盐 桥键与催化 量子化学 |
| 基金项目: 科学基金资助课题 |
| Abstract: The model molecules of silicates havebeen calculated by CNDO/2 and the mechanism of bridging bond was analysed. The common properties of silicates were explained by the overlap degree of atomic orbitals and bond order in bridging linkage atoms. The range and probability of bridging angles(∠Si-O-T)in the silicate minerals and zeolite sieves were illustrated by the tolal energy EE as a functional of the bridging angles.Higher population of nonbonding p orbitals of bridging oxygen has been found in calculation, it changes with third coordination atom of bridging oxygen and their distance R(M-Obr). Therefore, the bridging oxygen has double characters as a acceptor and donor for electrons. The mechanism of catalytical activity for carbonium in zeolite sieves were discussed. We proposed a new point of view that is the center of catalytical activity for atom pair with lock and key matched. |
| Keywords: silicate bridging bond and catalysis quantum chemistry |
| 投稿时间：1989-07-15 |
| 摘要点击次数: 1303 |
| 全文下载次数: 1359 |
| 高孝恢.硅酸盐中桥联键的机制及其性质的CNDO/2法研究[J].无机化学学报,1987,3(3):58-68. |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| Support information: |
|
|
|
|
|
|
