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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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Triplet State Aromaticity: NICS Criterion, Hyperconjugation, and Charge Effects

Hongchao Sun1, Ke An1, Jun Zhu2

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, Fujian, P. R. China.

Chemistry, an Asian Journal
|October 29, 2015
PubMed
Summary

Determining triplet-state aromaticity is crucial. Density functional theory calculations reveal NICS(1)zz is the best nuclear-independent chemical shift index for evaluating triplet-state aromaticity, especially for neutral species.

Keywords:
ISE valuesNICSdensity functional calculationsfive-membered ringstriplet state

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