Post-transition state bifurcations gain momentum - current state of the field
Post-transition state bifurcations gain momentum - current state of the field
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DOI：
10.1515/pac-2017-0104
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发表时间：
2017-06-01
影响因子：
1.8
通讯作者：
Tantillo, Dean J.
中科院分区：
文献类型：
--
作者：
Hare, Stephanie R.;Tantillo, Dean J.
在有机和生物反应机制的势能表面上存在过渡态后分岔已经知道了几十年，但最近，关于分岔的新报道以更高的速率发生。除了简单地发现分岔之外，计算化学家正在开发技术来了解分子结构和振动的哪些方面控制了包含分岔的系统中的产物选择性。例如，在模拟中看到的产物分布被发现对反应系统的局部环境极其敏感（即催化剂，酶或显式溶剂分子的存在）。讨论了这一领域的前景，着眼于应用实验化学家在这里讨论的原理来设计反应装置，以有效地产生所需的产品。
The existence of post-transition state bifurcations on potential energy surfaces for organic and biological reaction mechanisms has been known for decades, but recently, new reports of bifurcations have been occurring at a much higher rate. Beyond simply discovering bifurcations, computational chemists are developing techniques to understand what aspects of molecular structure and vibrations control the product selectivity in systems containing bifurcations. For example, the distribution of products seen in simulations has been found to be extremely sensitive to the local environment of the reacting system (i.e. the presence of a catalyst, enzyme, or explicit solvent molecules). The outlook for the future of this field is discussed, with an eye towards the application of the principles discussed here by experimental chemists to design a reaction setup to efficiently generate desired products.