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THE CLOSE RELATION BETWEEN CYCLIC DELOCALIZATION, ENERGY EFFECTS OF CYCLES AND AROMATICITY

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HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Abstract
New evidence questioning the multidimensionality of the aromaticity phenomenon exemplified in what is called orthogonality between the classical (structural and energetic) and magnetic aromaticity indices and measures is reported. For this purpose, the recently proposed methodologies for the quantitative characterization of the energy benefits associated with the cyclic arrangement of mobile pi-electrons in polycyclic aromatic hydrocarbons are compared with the indices characterizing the extent of cyclic delocalization in the corresponding conjugated circuits. The reported close correlation between both types of indices implies that no discrepancies between classical and magnetic aromaticity measures exist provided the comparison is based on the indices of inherently local nature and/or the interfering contributions of contaminating conjugated circuits is properly taken into account in the description of aromaticity measures like topological resonance energy (TRE) or nucleus independent chemical shift (NICS).

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Chicago
Ponec, Robert, Stijn Fias, Sofie Van Damme, Patrick Bultinck, Ivan Gutman, and Sonja Stankovic. 2009. “The Close Relation Between Cyclic Delocalization, Energy Effects of Cycles and Aromaticity.” Collection of Czechoslovak Chemical Communications 74 (1): 147–166.
APA
Ponec, R., Fias, S., Van Damme, S., Bultinck, P., Gutman, I., & Stankovic, S. (2009). THE CLOSE RELATION BETWEEN CYCLIC DELOCALIZATION, ENERGY EFFECTS OF CYCLES AND AROMATICITY. COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 74(1), 147–166.
Vancouver
1.
Ponec R, Fias S, Van Damme S, Bultinck P, Gutman I, Stankovic S. THE CLOSE RELATION BETWEEN CYCLIC DELOCALIZATION, ENERGY EFFECTS OF CYCLES AND AROMATICITY. COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS. 2009;74(1):147–66.
MLA
Ponec, Robert, Stijn Fias, Sofie Van Damme, et al. “The Close Relation Between Cyclic Delocalization, Energy Effects of Cycles and Aromaticity.” COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS 74.1 (2009): 147–166. Print.
@article{626068,
  abstract     = {New evidence questioning the multidimensionality of the aromaticity phenomenon exemplified in what is called orthogonality between the classical (structural and energetic) and magnetic aromaticity indices and measures is reported. For this purpose, the recently proposed methodologies for the quantitative characterization of the energy benefits associated with the cyclic arrangement of mobile pi-electrons in polycyclic aromatic hydrocarbons are compared with the indices characterizing the extent of cyclic delocalization in the corresponding conjugated circuits. The reported close correlation between both types of indices implies that no discrepancies between classical and magnetic aromaticity measures exist provided the comparison is based on the indices of inherently local nature and/or the interfering contributions of contaminating conjugated circuits is properly taken into account in the description of aromaticity measures like topological resonance energy (TRE) or nucleus independent chemical shift (NICS).},
  author       = {Ponec, Robert and Fias, Stijn and Van Damme, Sofie and Bultinck, Patrick and Gutman, Ivan and Stankovic, Sonja},
  issn         = {0010-0765},
  journal      = {COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS},
  language     = {eng},
  number       = {1},
  pages        = {147--166},
  title        = {THE CLOSE RELATION BETWEEN CYCLIC DELOCALIZATION, ENERGY EFFECTS OF CYCLES AND AROMATICITY},
  url          = {http://dx.doi.org/10.1135/cccc2008065},
  volume       = {74},
  year         = {2009},
}

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