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

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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.
Keywords
INDEPENDENT CHEMICAL-SHIFTS, AROMATICITY, MAGNETOTROPICITY, MOLECULES, TOPOLOGY, CRITERIA, CURRENTS, CARBON, RINGS

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MLA
Acke, Guillaume et al. “Quantifying the Conceptual Problems Associated with the Isotropic NICS Through Analyses of Its Underlying Density.” PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.6 (2019): 3145–3153. Print.
APA
Acke, G., Van Damme, S., Havenith, R. W., & Bultinck, P. (2019). Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21(6), 3145–3153.
Chicago author-date
Acke, Guillaume, Sofie Van Damme, Remco WA Havenith, and Patrick Bultinck. 2019. “Quantifying the Conceptual Problems Associated with the Isotropic NICS Through Analyses of Its Underlying Density.” Physical Chemistry Chemical Physics 21 (6): 3145–3153.
Chicago author-date (all authors)
Acke, Guillaume, Sofie Van Damme, Remco WA Havenith, and Patrick Bultinck. 2019. “Quantifying the Conceptual Problems Associated with the Isotropic NICS Through Analyses of Its Underlying Density.” Physical Chemistry Chemical Physics 21 (6): 3145–3153.
Vancouver
1.
Acke G, Van Damme S, Havenith RW, Bultinck P. Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2019;21(6):3145–53.
IEEE
[1]
G. Acke, S. Van Damme, R. W. Havenith, and P. Bultinck, “Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 21, no. 6, pp. 3145–3153, 2019.
@article{8600413,
  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.},
  author       = {Acke, Guillaume and Van Damme, Sofie and Havenith, Remco WA and Bultinck, Patrick},
  issn         = {1463-9076},
  journal      = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  keywords     = {INDEPENDENT CHEMICAL-SHIFTS,AROMATICITY,MAGNETOTROPICITY,MOLECULES,TOPOLOGY,CRITERIA,CURRENTS,CARBON,RINGS},
  language     = {eng},
  number       = {6},
  pages        = {3145--3153},
  title        = {Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density},
  url          = {http://dx.doi.org/10.1039/c8cp07343k},
  volume       = {21},
  year         = {2019},
}

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