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Nonplanarity of the methoxy groups in o-dimethoxybenzene: quantum chemical calculations of the 17O chemical shieldings

Publication ,  Journal Article
Facelli, JC
Published in: Journal of Molecular Structure THEOCHEM
December 1, 1992
Published version (DOI)

Ab initio calculations of the 17O chemical shieldings in o-dimethoxybenzene and p-dimeth-oxybenzene are presented. The total energy and 17O chemical shielding tensors in the former compound were calculated as a function of the C-C-O-CH3 dihedral angle. The results are consistent with a nonplanar structure of o-dimethoxybenzene in solution and in agreement with recent experimental results that show a large departure for the ortho-para equivalence rule in their 17O chemical shifts. © 1992.

Duke Scholars

Julio Cesar Facelli
Author Julio Cesar Facelli Biostatistics & Bioinformatics, Division of Translational Bi ...

Published In

Journal of Molecular Structure THEOCHEM

DOI

10.1016/0166-1280(92)80039-O

ISSN

0166-1280

Publication Date

December 1, 1992

Volume

276

Issue

C

Start / End Page

307 / 313

Related Subject Headings

  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)
 

Citation

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ICMJE
MLA
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Facelli, J. C. (1992). Nonplanarity of the methoxy groups in o-dimethoxybenzene: quantum chemical calculations of the 17O chemical shieldings. Journal of Molecular Structure THEOCHEM, 276(C), 307–313. https://doi.org/10.1016/0166-1280(92)80039-O
Facelli, J. C. “Nonplanarity of the methoxy groups in o-dimethoxybenzene: quantum chemical calculations of the 17O chemical shieldings.” Journal of Molecular Structure THEOCHEM 276, no. C (December 1, 1992): 307–13. https://doi.org/10.1016/0166-1280(92)80039-O.
Facelli JC. Nonplanarity of the methoxy groups in o-dimethoxybenzene: quantum chemical calculations of the 17O chemical shieldings. Journal of Molecular Structure THEOCHEM. 1992 Dec 1;276(C):307–13.
Facelli, J. C. “Nonplanarity of the methoxy groups in o-dimethoxybenzene: quantum chemical calculations of the 17O chemical shieldings.” Journal of Molecular Structure THEOCHEM, vol. 276, no. C, Dec. 1992, pp. 307–13. Scopus, doi:10.1016/0166-1280(92)80039-O.
Facelli JC. Nonplanarity of the methoxy groups in o-dimethoxybenzene: quantum chemical calculations of the 17O chemical shieldings. Journal of Molecular Structure THEOCHEM. 1992 Dec 1;276(C):307–313.
Journal cover image

Published In

Journal of Molecular Structure THEOCHEM

DOI

10.1016/0166-1280(92)80039-O

ISSN

0166-1280

Publication Date

December 1, 1992

Volume

276

Issue

C

Start / End Page

307 / 313

Related Subject Headings

  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)