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Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density

Authors
  • Acke, Guillaume
  • Van Damme, Sofie
  • Havenith, Remco WA
  • Bultinck, Patrick
Publication Date
Jan 01, 2019
Identifiers
DOI: 10.1039/c8cp07343k
OAI: oai:archive.ugent.be:8600413
Source
Ghent University Institutional Archive
Keywords
Language
English
License
Unknown
External links

Abstract

The isotropic Nucleus Independent Chemical Shift (NICSiso) is widely considered to be a suitable descriptor for aromaticity based on the correlations it exhibits with other aromaticity descriptors. To gain more insight into the origin of these correlations, we establish causal relations between the NICSiso and the underlying current density patterns by resolving the NICSiso into its underlying density. Our results indicate that the origin of the behavior of the NICSiso can be radically different from what is generally assumed. Not only does this bring into question the robustness of applying the NICSiso beyond the realms of where good correlations with other measures of aromaticity have been established, it also points to an inherent weakness in all interpretations of NICSiso values that are not based on additional data.

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