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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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Publisher copy:
10.1021/acscatal.8b04043

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry
Sub department:
Organic Chemistry
Oxford college:
Keble College
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Organic Chemistry
Oxford college:
St Hilda's College
Role:
Author
ORCID:
0000-0002-0104-4166
Publisher:
American Chemical Society
Journal:
ACS Catalysis More from this journal
Volume:
9
Issue:
3
Pages:
2313-2323
Publication date:
2019-03-01
Acceptance date:
2019-01-25
DOI:
ISSN:
2155-5435
Keywords:
Pubs id:
pubs:981659
UUID:
uuid:d090b63b-c402-4d09-bc28-cbf8cd605fda
Local pid:
pubs:981659
Source identifiers:
981659
Deposit date:
2019-08-06

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