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Mapping of N−C bond formation from a series of crystalline peri-substituted naphthalenes by charge density and solid-state NMR methodologies

Abstract:

A combination of charge density studies and solid state nuclear magnetic resonance (NMR) 1JNC coupling measurements supported by periodic density functional theory (DFT) calculations is used to characterise the transition from an n–π* interaction to bond formation between a nucleophilic nitrogen atom and an electrophilic sp2 carbon atom in a series of crystalline peri-substituted naphthalenes. As the N⋅⋅⋅C distance reduces there is a sharp decrease in the Laplacian derived from increasing cha...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1002/anie.202111100

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Role:
Author
ORCID:
0000-0002-7514-1516
More by this author
Role:
Author
ORCID:
0000-0002-3680-7100
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Oxford college:
St Edmund Hall
Role:
Author
ORCID:
0000-0002-1896-0101
Publisher:
Wiley
Journal:
Angewandte Chemie International Edition More from this journal
Volume:
60
Issue:
44
Pages:
23878-23884
Place of publication:
Germany
Publication date:
2021-10-01
Acceptance date:
2021-08-31
DOI:
EISSN:
1521-3773
ISSN:
1433-7851
Pmid:
34464506
Language:
English
Keywords:
Pubs id:
1193832
Local pid:
pubs:1193832
Deposit date:
2023-07-10

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