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  13C anisotropic chemical shift in organic solids: Benzoic acid and derivatives, benzophenone, and thiobenzophenone

Kempf, J., Spiess, H. W., Haeberlen, U., & Zimmermann, H. (1974). 13C anisotropic chemical shift in organic solids: Benzoic acid and derivatives, benzophenone, and thiobenzophenone. Chemical Physics, 4(2), 269-276. doi:10.1016/0301-0104(74)80093-5.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0019-B164-C Version Permalink: https://hdl.handle.net/11858/00-001M-0000-002D-DDB0-7
Genre: Journal Article

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ChemPhys_4_1974_269.pdf (Any fulltext), 674KB
 
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 Creators:
Kempf, J.1, Author           
Spiess, Hans W.1, Author           
Haeberlen, Ulrich2, Author           
Zimmermann, Herbert1, 3, 4, 5, Author           
Affiliations:
1Department of Molecular Physics, Max Planck Institute for Medical Research, Max Planck Society, ou_1497705              
2Research Group Prof. Dr. Haeberlen, Max Planck Institute for Medical Research, Max Planck Society, ou_1497739              
3Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              
4Zimmermann Group, Max Planck Institute for Medical Research, Max Planck Society, ou_1497749              
5Emeritus Group Biophysics, Max Planck Institute for Medical Research, Max Planck Society, ou_1497712              

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 Abstract: The 13C resonance of the carbonyl and carboxyl carbons in the compounds listed in the title has been studied by Fourier transform NMR at 61 MHz. in benzoic acid the complete shielding tensor σ was determined from a single crystal study. The shielding is largest when the magnetic field is perpendicular to the molecular plane and smallest when it is in the plane bisecting the OCO angle. The principal elements of the σ tensor of silver benzoate and benzoic acid anhydride obtained from powder spectra show relatively small deviations from the values found in benzoic acid, contrary to the situation in the corresponding acetic acid series. The mean shielding anisotropy δAσ = σzz - 12(σxx+σyy) for the central carbon increases from 151 ppm in benzophenone to 280 ppm in thiobenzophenone. In terms of an MO description it is shown that for the carbonyl carbon the dominating contributions to the principal elements of σ arise from very few single electron excitations. One of these is the n → π* transition, for which the excitation energy can be obtained from the optical spectra.

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Language(s): eng - English
 Dates: 1974-01-142002-01-091974-05
 Publication Status: Issued
 Pages: 8
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 666043
DOI: 10.1016/0301-0104(74)80093-5
Other: 5486
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Title: Chemical Physics
  Other : Chem. Phys.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 4 (2) Sequence Number: - Start / End Page: 269 - 276 Identifier: ISSN: 0301-0104
CoNE: https://pure.mpg.de/cone/journals/resource/954925509371