Theoretical study on selectivity trends in (N -heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models,Journal of Computational Chemistry

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Theoretical study on selectivity trends in (N -heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-06-30 , DOI: 10.1002/jcc.24867
Vitor H. Menezes da Silva ₁ , Ana Paula de Lima Batista _{1,

2} , Oscar Navarro ₃ , Ataualpa A. C. Braga ₁

Affiliation

The regioselectivity of the NHC‐Pd catalyzed Heck coupling reaction between phenyl bromide and styrene has been investigated using the density functional theory, wave‐function (WF)‐based methods and two different sizes of model ligands. In addition to the WF methods, the TPSS‐D3, ω B97X‐D, BP86‐D3, and M06‐L density functionals were reliable approaches to be applied, independently of the basis set. Moreover, the NCI analysis showed that weak interactions are important forces to be taken into account when exploring the regioselectivity of this reaction, mainly when a crowded NHC ligand is present. © 2017 Wiley Periodicals, Inc.

中文翻译：

(N-杂环卡宾)-Pd 催化 mizoroki-heck 反应选择性趋势的理论研究：探索密度泛函方法和分子模型

已经使用密度泛函理论、基于波函数 (WF) 的方法和两种不同大小的模型配体研究了 NHC-Pd 催化的苯基溴和苯乙烯之间的 Heck 偶联反应的区域选择性。除了 WF 方法之外，TPSS-D3、ω B97X-D、BP86-D3 和 M06-L 密度泛函都是可靠的应用方法，独立于基组。此外，NCI 分析表明，在探索该反应的区域选择性时，主要是当存在拥挤的 NHC 配体时，弱相互作用是需要考虑的重要因素。© 2017 威利期刊公司。

更新日期：2017-06-30

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