Electron Density - Reactivity Correlation through Experimental Quantum Crystallography

通过实验量子晶体学的电子密度-反应性相关性

• 批准号: DE140101330
• 负责人: Dr Simon Grabowsky
• 金额: $ 6.59万
• 依托单位: The University of Western Australia
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Early Career Researcher Award
• 财政年份: 2014
• 资助国家: 澳大利亚
• 起止时间: 2014-01-01 至 2014-08-24
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DE140101330
• 关键词: Electron; Density; Reactivity; Correlation; through

X-ray wavefunction refinement provides a novel approach to the determination of reliable chemical properties through an amalgamation of x-ray diffraction data and ab initio calculations. Detailed knowledge of these properties will greatly improve our understanding of reactivity and selectivity control in chemical processes, two of the most important and challenging questions in chemistry. This project involves the synthesis of hypercoordinated molecules that serve as sterically frozen intermediates along the pathways of nucleophilic substitution reactions. Comparison of their properties with those of textbook compounds will provide a direct link to the classical Lewis notion of bonding and show that the concept of hypervalency is obsolete.

X射线波函数精化提供了一种新的方法，通过合并的X射线衍射数据和从头计算的可靠的化学性质的测定。对这些性质的详细了解将大大提高我们对化学过程中反应性和选择性控制的理解，这是化学中最重要和最具挑战性的两个问题。这个项目涉及合成超配位的分子，作为空间冻结的中间体沿着亲核取代反应的途径。将它们的性质与教科书上的化合物进行比较，将提供与经典的刘易斯成键概念的直接联系，并表明超价概念已经过时。