Journal article
Conformational effects on physical-organic descriptors: the case of sterimol steric parameters
- Abstract:
-
Mathematical relationships that relate chemical structure with selectivity have provided quantitative insights underlying catalyst design and informing mechanistic studies. However, flexible compounds can adopt several distinct geometries and can be challenging to describe, using a single structure-based descriptor. How best to quantify the structural characteristics of an ensemble of structure poses both practical and technical difficulties. In this work, we introduce an automated computatio...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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Authors
Bibliographic Details
- Publisher:
- American Chemical Society Publisher's website
- Journal:
- ACS Catalysis Journal website
- Volume:
- 9
- Issue:
- 3
- Pages:
- 2313-2323
- Publication date:
- 2019-03-01
- Acceptance date:
- 2019-01-25
- DOI:
- ISSN:
-
2155-5435
Item Description
- Keywords:
- Pubs id:
-
pubs:981659
- UUID:
-
uuid:d090b63b-c402-4d09-bc28-cbf8cd605fda
- Local pid:
- pubs:981659
- Source identifiers:
-
981659
- Deposit date:
- 2019-08-06
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2019
- Notes:
-
© 2019 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium,
provided the author and source are cited.
- Licence:
- CC Attribution (CC BY)
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