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Title: Computational Insights into the Central Role of Nonbonding Interactions in Modern Covalent Organocatalysis

The flexibility, complexity, and size of contemporary organocatalytic transformations pose interesting and powerful opportunities to computational and experimental chemists alike. In this Account, we disclose our recent computational investigations of three branches of organocatalysis in which nonbonding interactions, such as C–H···O/N interactions, play a crucial role in the organization of transition states, catalysis, and selectivity.
Authors:
 [1] ;  [1] ;  [2] ;  [1]
  1. Oregon State Univ., Corvallis, OR (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Accounts of Chemical Research
Additional Journal Information:
Journal Volume: 49; Journal Issue: 6; Journal ID: ISSN 0001-4842
Publisher:
American Chemical Society
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1337048