The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Delocalization of Electrons in Molecules
Abstract
We report a general method for the investigation and quantification of delocalization in molecules. The method is based on the anisotropy of the current-induced density (ACID). Compared to the current density, which has been frequently used to investigate delocalization, the ACID approach has several advantages: it is a scalar field which is invariant with respect to the relative orientation of the magnetic field and the molecule, it is not a simple function of the overall electron density, it has the same symmetry as the wave function, and it can be plotted as an isosurface. Several selected examples demonstrate the predictive power and the general applicability of this method.
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Citations
Cites
Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe
Schleyer, P. V. R., Maerker, C., Dransfeld, A., Jiao, H., & van Eikema Hommes, N. J. R. (1996) · Journal of the American Chemical Society · doi:10.1021/ja960582d · Cited by 6,210
Cited by
Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
Chen, Z., Wannere, C. S., Corminboeuf, C., Puchta, R., & Schleyer, P. V. R. (2005) · Chemical Reviews · doi:10.1021/cr030088+ · Cited by 3,847
Geuenich, D., Hess, K., Köhler, F., & Herges, R. (2005) · Chemical Reviews · doi:10.1021/cr0300901 · Cited by 1,675
Self-citationMagnetic criteria of aromaticity
Gershoni-Poranne, R., & Stanger, A. (2015) · Chem. Soc. Rev. · doi:10.1039/c5cs00114e · Cited by 494
Calculations of magnetically induced current densities: theory and applications
Sundholm, D., Fliegl, H., & Berger, R. J. F. (2016) · WIREs Computational Molecular Science · doi:10.1002/wcms.1270 · Cited by 373
Ueda, M., Jorner, K., Sung, Y. M., Mori, T., Xiao, Q., Kim, D., Ottosson, H., Aida, T., & Itoh, Y. (2017) · Nature Communications · doi:10.1038/s41467-017-00382-1 · Cited by 115
Metadata
- Authors
- Herges, R., & Geuenich, D.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-03-14
- Volume
- 105
- Issue
- 13
- Pages
- 3214-3220
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2061111213
- Cited by
- 829
- References
- 1
- FWCI
- 4.48
- Type
- journal article
- Language
- en
- Open access
- closed
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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
