Research data supporting 'Rapid Route-Finding for Bifurcating Organic Reactions'

Repository URI
https://www.repository.cam.ac.uk/handle/1810/337880
Repository DOI
https://doi.org/10.17863/CAM.83551
Files
Goodman_JAmChemSoc_2020_Rapid_Route_Finding_for_Bifurcating_Organic_reactions.pdf (3.27 MB)
ESI Rapid Route-Finding for Bifurcating Reactions Cartesian Coordinates.pdf (637.65 KB)
README.txt (3.65 KB)
ESI Major Product Prediction and Selectivity Ratio Prediction Data vfinal.xlsx (21.58 KB)
testP1freq.mol (3.09 KB)
Type
Dataset
Change log
Authors
Goodman, Jonathan M 
Description

This dataset contains:

  • Cartesian coordinates of all the optimised structures in the publication. Please see README document for more detailed information

Version
Software / Usage instructions
ValleyRidge.py is available from Github link: https://github.com/sanha0213/ValleyRidge
Keywords
Bifurcating Reactions, Automatic Selectivity Prediction, ValleyRidge.py
Publisher
Rights
Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) Repository logo
Sponsorship
We are grateful to Trinity College, University of Cambridge for the financial support for this research.
Relationships
Supplements:
https://www.repository.cam.ac.uk/handle/1810/304812
https://dx.doi.org/10.1021/jacs.9b13449
Collections
Research Data - Chemistry