Encumbering the intramolecular π donation by using a bridge: A strategy for designing metal-free compounds to hydrogen activation

• 来源期刊: 科学通报(英文版)
• 学科: 化学
• 关键词: 金属化合物 设计实验 氢化合物 分子内 活化能 量子力学计算 前线分子轨道 路易斯酸
• 年，卷（期）: 2010,（3）
• 所属期刊栏目: ARTICLES
• 页码范围: 239-245
• 页数: 7页
• 分类号: O614 O4-4
• 语种: 英文

摘要

On the basis of the FLP (frustrated Lewis pair) principle, a new strategy has been proposed to construct the frustration in de- signing metal-free hydrogen activation compounds, by using FMO (frontier molecular orbital) analyses and quantum mechanics calculations. Unlike the known FLPs which use bulky substituents to prevent them from forming stable Lewis acid/base com- plexes, the new approach encumbers the intramolecular π donation from the electron donor to the acceptor (e.g. in BH2NH2) by using a CH2 br...