Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 38, Issue 28, Pages 2371-2377Publisher
WILEY
DOI: 10.1002/jcc.24867
Keywords
N-heterocyclic carbene ligands; Heck reactions; selectivity; non-covalent interactions; DFT methods
Categories
Funding
- Sao Paulo Research Foundation (FAPESP) [2013/04813-6, 2015/22203-6]
- Universidade de Sao Paulo (HPC-USP)/Rice University (National Science Foundation) [OCI-0959097]
- FAPESP [2015/01491-3, 2014/25770-6]
Ask authors/readers for more resources
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, 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. (c) 2017 Wiley Periodicals, Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available