Analysis of the IGLO bond contributions to the 13C shielding tensors in the local bond frame
Publication
, Journal Article
Facelli, JC; Grant, DM; Michl, J
Published in: International Journal of Quantum Chemistry
January 1, 1987
A new method is presented to analyze the IGLO (individual gauge for localized orbitals) bond contributions in 13C chemical shielding. The IGLO bond contributions calculated in the molecular frame are rotated to a local bond frame, in which one component is selected along the bond. This procedure removes the explicit angular dependence of the IGLO bond contributions and allows a comparison of the bond contributions in different molecules. The results provide a new method to study the electronic basis of shielding interactions. The problems associated with the multiple gauge origins used in the IGLO method are discussed in their relationship to the bond contribution analysis. Copyright © 1987 John Wiley & Sons, Inc.
Duke Scholars
Published In
International Journal of Quantum Chemistry
DOI
EISSN
1097-461X
ISSN
0020-7608
Publication Date
January 1, 1987
Volume
31
Issue
1
Start / End Page
45 / 55
Related Subject Headings
- Chemical Physics
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)
Citation
APA
Chicago
ICMJE
MLA
NLM
Facelli, J. C., Grant, D. M., & Michl, J. (1987). Analysis of the IGLO bond contributions to the 13C shielding tensors in the local bond frame. International Journal of Quantum Chemistry, 31(1), 45–55. https://doi.org/10.1002/qua.560310106
Facelli, J. C., D. M. Grant, and J. Michl. “Analysis of the IGLO bond contributions to the 13C shielding tensors in the local bond frame.” International Journal of Quantum Chemistry 31, no. 1 (January 1, 1987): 45–55. https://doi.org/10.1002/qua.560310106.
Facelli JC, Grant DM, Michl J. Analysis of the IGLO bond contributions to the 13C shielding tensors in the local bond frame. International Journal of Quantum Chemistry. 1987 Jan 1;31(1):45–55.
Facelli, J. C., et al. “Analysis of the IGLO bond contributions to the 13C shielding tensors in the local bond frame.” International Journal of Quantum Chemistry, vol. 31, no. 1, Jan. 1987, pp. 45–55. Scopus, doi:10.1002/qua.560310106.
Facelli JC, Grant DM, Michl J. Analysis of the IGLO bond contributions to the 13C shielding tensors in the local bond frame. International Journal of Quantum Chemistry. 1987 Jan 1;31(1):45–55.
Published In
International Journal of Quantum Chemistry
DOI
EISSN
1097-461X
ISSN
0020-7608
Publication Date
January 1, 1987
Volume
31
Issue
1
Start / End Page
45 / 55
Related Subject Headings
- Chemical Physics
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)