Computational Discovery & Design of New Catalytic Halogenophilic Reactions

计算化学将被用来发现和预测新的亲卤（卤素=卤素;亲=样）取代反应（SN 2X）催化的带正电（阳离子）催化剂。SN 2X是一种较不为人所知的取代反应，与公认的教科书亲核（nucleo =富电子）取代反应相比。该提案利用了之前对阳离子催化SN 2X的理论-实验理解，使用SN 2X合成策略开发新的化学反应，以获得具有高度取代的碳-碳和碳杂原子键的潜在医学相关性的难以制备的分子。

Computational chemistry will be used to discover and predict new halogenophilic (halogeno = halogen; philic = like) substitution reactions (SN2X) catalysed by positively charged (cationic) catalysts. SN2X is a less known substitution reaction compared to accepted textbook nucleophilic (nucleo = electron-rich) substitution reactions. This proposal capitalises on previous theoretical-experimental understanding of a cation-catalysed SN2X to develop new chemical reactions using SN2X synthetic strategies to access difficult-to-make molecules of potential medicinal relevance with heavily substituted carbon-carbon and carbon heteroatom bonds.