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Deuterium isotope effects on 13C chemical shifts of 10-Hydroxybenzo[h]quinolines

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Authors:
  • Hansen, Poul Erik ;
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    Orcid logo0000-0003-4751-9910
    Funktionelle Biomaterialer, Department of Science and Environment, Roskilde University
  • Kamounah, Fadhil S. ;
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    The Department of Science, Systems and Models, Roskilde University
  • Gryko, Daniel T.
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    unknown
DOI:
10.3390/molecules18044544
Abstract:
Deuterium isotope effects on 13C-NMR chemical shifts are investigated in a series of 10-hydroxybenzo[h]quinolines (HBQ’s) The OH proton is deuteriated. The isotope effects on 13C chemical shifts in these hydrogen bonded systems are rather unusual. The formal four-bond effects are found to be negative, indicating transmission via the hydrogen bond. In addition unusual long-range effects are seen. Structures, NMR chemical shifts and changes in nuclear shieldings upon deuteriation are calculated using DFT methods. Two-bond deuterium isotope effects on 13C chemical shifts are correlated with calculated OH stretching frequencies. Isotope effects on chemical shifts are calculated for systems with OH exchanged by OD. Hydrogen bond potentials are discussed. New and more soluble nitro derivatives are synthesized.
Type:
Journal article
Language:
English
Published in:
Molecules, 2013, Vol 18, Issue 4, p. 4544-4560
Keywords:
Isotope effects; hydroxybenzoquinolines; hydrogen bonding; DFT calculations
Main Research Area:
Science/technology
Publication Status:
Published
Review type:
Peer Review
Submission year:
2013
Scientific Level:
Scientific
ID:
240708244

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