Computational studies of SmI2-mediated radical reactions

分子制造的未来将看到计算和合成过程的集成变得更加突出--这一新兴领域包括通过使用密度泛函理论(DFT)等计算指导方法来产生分子理解和设计。本论文将着眼于如何利用密度泛函理论从机理上理解SmI2介导的自由基反应，从而进一步提高SmI2的合成能力。

The future of molecular manufacture will see the integration of computational and synthetic processes become more prominent - this emerging area encompasses the generation of molecular understanding and design through the use of computational guided methods such as density functional theory (DFT). This thesis will look at how we can use DFT to aid mechanistic understanding of SmI2-mediated radical reactions in order to further advance the synthetic capabilities of SmI2.