A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings
Publication
, Journal Article
Facelli, JC; Grant, DM; Bouman, TD; Hansen, AE
Published in: Journal of Computational Chemistry
January 1, 1990
The individual gauge for localized orbitals (IGLO) and localized orbital/local origin (LORG) methods for the calculation of chemical shieldings are compared from their theoretical and computational viewpoints. A detailed analysis of the fluorine α‐substituent effect in a series of fluoromethanes is given in terms of the IGLO and LORG bond contributions. The performance of both methods is discussed for molecular systems of fairly different sizes. Copyright © 1990 John Wiley & Sons, Inc.
Duke Scholars
Published In
Journal of Computational Chemistry
DOI
EISSN
1096-987X
ISSN
0192-8651
Publication Date
January 1, 1990
Volume
11
Issue
1
Start / End Page
32 / 44
Related Subject Headings
- Chemical Physics
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 1007 Nanotechnology
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)
Citation
APA
Chicago
ICMJE
MLA
NLM
Facelli, J. C., Grant, D. M., Bouman, T. D., & Hansen, A. E. (1990). A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings. Journal of Computational Chemistry, 11(1), 32–44. https://doi.org/10.1002/jcc.540110104
Facelli, J. C., D. M. Grant, T. D. Bouman, and A. E. Hansen. “A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings.” Journal of Computational Chemistry 11, no. 1 (January 1, 1990): 32–44. https://doi.org/10.1002/jcc.540110104.
Facelli JC, Grant DM, Bouman TD, Hansen AE. A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings. Journal of Computational Chemistry. 1990 Jan 1;11(1):32–44.
Facelli, J. C., et al. “A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings.” Journal of Computational Chemistry, vol. 11, no. 1, Jan. 1990, pp. 32–44. Scopus, doi:10.1002/jcc.540110104.
Facelli JC, Grant DM, Bouman TD, Hansen AE. A comparison of the IGLO and LORG methods for the calculations of nuclear magnetic shieldings. Journal of Computational Chemistry. 1990 Jan 1;11(1):32–44.
Published In
Journal of Computational Chemistry
DOI
EISSN
1096-987X
ISSN
0192-8651
Publication Date
January 1, 1990
Volume
11
Issue
1
Start / End Page
32 / 44
Related Subject Headings
- Chemical Physics
- 3407 Theoretical and computational chemistry
- 3406 Physical chemistry
- 1007 Nanotechnology
- 0307 Theoretical and Computational Chemistry
- 0306 Physical Chemistry (incl. Structural)