Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives
Publication
, Journal Article
Orendt, AM; Biekofsky, RR; Pomilio, AB; Contreras, RH; Facelli, JC
Published in: Journal of Physical Chemistry
January 1, 1991
The 17O chemical shifts of several ortho-substituted phenols and anisoles are presented along with those of the corresponding para-substituted compounds. The measurements of the various ortho-para pairs were done in the same solvent and at the same temperature in order to experimentally estimate the effect of intramolecular hydrogen bonding on the 17O chemical shielding in the ortho compounds by using the ortho-para equivalence rule. Ab initio calculations of the 17O chemical shieldings reproduce well the experimental findings and provide a theoretical description of the hydrogen-bonding effect on the 17O chemical shifts. © 1991 American Chemical Society.
Duke Scholars
Published In
Journal of Physical Chemistry
DOI
ISSN
0022-3654
Publication Date
January 1, 1991
Volume
95
Issue
16
Start / End Page
6179 / 6181
Citation
APA
Chicago
ICMJE
MLA
NLM
Orendt, A. M., Biekofsky, R. R., Pomilio, A. B., Contreras, R. H., & Facelli, J. C. (1991). Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives. Journal of Physical Chemistry, 95(16), 6179–6181. https://doi.org/10.1021/j100169a024
Orendt, A. M., R. R. Biekofsky, A. B. Pomilio, R. H. Contreras, and J. C. Facelli. “Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives.” Journal of Physical Chemistry 95, no. 16 (January 1, 1991): 6179–81. https://doi.org/10.1021/j100169a024.
Orendt AM, Biekofsky RR, Pomilio AB, Contreras RH, Facelli JC. Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives. Journal of Physical Chemistry. 1991 Jan 1;95(16):6179–81.
Orendt, A. M., et al. “Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives.” Journal of Physical Chemistry, vol. 95, no. 16, Jan. 1991, pp. 6179–81. Scopus, doi:10.1021/j100169a024.
Orendt AM, Biekofsky RR, Pomilio AB, Contreras RH, Facelli JC. Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives. Journal of Physical Chemistry. 1991 Jan 1;95(16):6179–6181.
Published In
Journal of Physical Chemistry
DOI
ISSN
0022-3654
Publication Date
January 1, 1991
Volume
95
Issue
16
Start / End Page
6179 / 6181