Electron Density - Reactivity Correlation through Experimental Quantum Crystallography

x射线波函数精化提供了一种新的方法，通过x射线衍射数据和从头计算的合并来确定可靠的化学性质。这些性质的详细知识将大大提高我们对化学过程中的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。该项目涉及合成超配分子，作为沿亲核取代反应途径的立体冷冻中间体。将它们的性质与教科书上的化合物进行比较，将为经典的路易斯键概念提供直接联系，并表明超价概念已经过时。

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compounds will provide a direct link to the classical Lewis notion of bonding and show that the concept of hypervalency is obsolete.