Computationally Assisted Mechanistic Investigation and Development of Pd-Catalyzed Asymmetric Suzuki–Miyaura and Negishi Cross-Coupling Reactions for Tetra-ortho-Substituted Biaryl Synthesis

Author:

Patel Nitinchandra D.1ORCID,Sieber Joshua D.12ORCID,Tcyrulnikov Sergei3,Simmons Bryan J.4,Rivalti Daniel15,Duvvuri Krishnaja6,Zhang Yongda1ORCID,Gao Donghong A.1,Fandrick Keith R.1ORCID,Haddad Nizar1,Lao Kendricks So7,Mangunuru Hari P. R.15ORCID,Biswas Soumik1,Qu Bo1,Grinberg Nelu1,Pennino Scott8,Lee Heewon1,Song Jinhua J.1,Gupton B. Frank5,Garg Neil K.4ORCID,Kozlowski Marisa C.3ORCID,Senanayake Chris H.19

Affiliation:

1. Chemical Development, Boehringer Ingelheim Pharmaceuticals, Inc, 900 Ridgebury Road, Ridgefield, Connecticut 06877, United States

2. Department of Chemistry, Virginia Commonwealth University, 1001 West Main Street, Richmond, Virginia 23284-3028, United States

3. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, United States

4. Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, United States

5. Department of Chemical and Life Science Engineering, Virginia Commonwealth University, 601 Main Street, P.O. Box 843028, Richmond, Virginia 23284-3028, United States

6. Department of Chemistry and Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, Ohio 43210, United States

7. Department of Chemistry, University of Connecticut, 55 North Eagleville Road, Storrs, Connecticut 06269, United States

8. Material and Analytical Sciences, Boehringer Ingelheim Pharmaceuticals, Inc., 900 Ridgebury Road, Ridgefield, Connecticut 06877, United States

9. Astatech BioPharmaceutical Corporation, 488 Kelin West Road, Wengjiang, Chendu, Sichuan 611130, People’s Republic of China

Funder

Foundation for the National Institutes of Health

XSEDE

Publisher

American Chemical Society (ACS)

Subject

Catalysis,General Chemistry

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