Hydrogen bonding and non-covalent interaction assisted nickel(0) catalysed reversible alkenyl functional group swapping: a computational study,Catalysis Science & Technology

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Hydrogen bonding and non-covalent interaction assisted nickel(0) catalysed reversible alkenyl functional group swapping: a computational study
Catalysis Science & Technology ( IF 4.4 ) Pub Date : 2020/01/17 , DOI: 10.1039/c9cy02486g
Pooja Jain _{1,

2,

3,

4} , Rahul K. Shukla _{1,

2,

3,

4} , Sourav Pal _{1,

2,

3,

4,

5} , Vidya Avasare _{1,

4,

6,

7}

Affiliation

An extensive DFT study is carried out to explore the mechanistic pathways involved in nickel(0) catalysed functional group swapping, where the less substituted N-tosyl allylamine transforms into a more substituted N-tosyl allylamine product. Here, we demonstrated the active nickel catalyst species and transformative reaction intermediates involved in the product formation under given reaction conditions. The H-bonding and non-covalent interactions offered by a second molecule of N-tosyl allylamine coordinated to the nickel centre play a crucial role in stabilizing the key intermediates and the transition states involved in the C(2)–C(3) bond cleavage pathway. In this reversible alkenyl exchange reaction, the C(2)–C(3) bond cleavage pathway proceeds through aza-nickelacyclopentane.

中文翻译：

氢键和非共价相互作用辅助镍（0）催化可逆烯基官能团交换：计算研究

进行了广泛的DFT研究，以探索参与镍（0）催化的官能团交换的机制途径，其中取代度较低的N-甲苯磺酰基胺转化为取代度更高的N-甲苯磺酰基胺产物。在这里，我们证明了在给定的反应条件下，活性镍催化剂种类和转化反应中间体参与了产物的形成。第二个N分子提供的H键和非共价相互作用-tosyl烯丙基胺与镍中心的配位在稳定关键中间体和C（2）-C（3）键裂解途径所涉及的过渡态中起着关键作用。在这种可逆的烯基交换反应中，C（2）–C（3）键的裂解途径通过氮杂-尼克环戊烷进行。

更新日期：2020-03-26

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