2017 Publications

1. J. Am. Chem. Soc. 2017, 139, 16126-16133.

Mechanism of Nakamura’s Bisphosphine Iron-Catalyzed Asymmetric C(sp2)-C(sp3) Cross-Coupling Reaction: The Role of Spin in

Controlling Arylation Pathway

Lee, W.; Zhou, J.; Gutierrez, O.

​Abstract: Quantum mechanical calculations are employed to investigate the mechanism and origin of stereoinduction in asymmetric iron-catalyzed C(sp2)-C(sp3) cross-coupling reaction between Grignard reagents and α-chloroesters. A coherent mechanistic picture of this transformation and model for stereoinduction is revealed. These results have broad implications for understanding the mechanisms of iron-catalyzed cross-coupling reactions and rational design of novel iron-based catalysts for asymmetric                             transformations

​PRE-University of Maryland

1. Org. Lett. 2017, 19, 5064-6067.

A Computational Investigation of the Ligand-Controlled Cu-Catalyzed Site-Selective Propargylation and Allenylation of Carbonyl Compounds

Zhou, Y.; Gutierrez, O.; Sader, A. C.; Patel, N. D.; Fandrick, D. R.; Busacca, C. A.; Frandrick, K. R.; Kozlowski, M.; Senanayake, C. H. H.

2. Nature Chem. 2017, 9, 997-1004.

Transition-metal-free chemo- and regioselective vinylation of azaallyls

Li, M.; Gutierrez, O.; Berritt, S.; Pascual-Escudero, A.; Yeşilçimen, A.; Yang, X.; Adrio, J.; Huang, G.; Nakamaru-Ogiso,

E.; Kozlowski, M. C.; Walsh, P. J.

Highlighted in Phys.Org

Link: https://phys.org/news/2017-05-transition-metal-free-carbon-carbon-bond-forming-reaction.html