Journal ArticleDOI
Absolute hardness as a measure of aromaticity
TLDR
Absolute hardness, which is half the HOMO-LUMO gap in Hartree-Fock or Huckel theory, is shown to be an excellent measure of aromaticity, and a principle of maximum hardness is established.About:
This article is published in Tetrahedron Letters.The article was published on 1988-01-01. It has received 197 citations till now. The article focuses on the topics: Measure (mathematics).read more
Citations
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Conceptual density functional theory.
TL;DR: This chapter discusses the development of DFT as a tool for Calculating Atomic andMolecular Properties and its applications, as well as some of the fundamental and Computational aspects.
Journal ArticleDOI
Reduced HOMO−LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons
TL;DR: A reduced HOMO−LUMO gap is defined as the energy separation of a molecule divided by that of the hypothetical polyene reference, which is used as an index of kinetic stability for a variety of polycyclic aromatic hydrocarbons (PAHs) as mentioned in this paper.
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Conceptual and Computational DFT in the Study of Aromaticity
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Energetic Aspects of Cyclic Pi-Electron Delocalization: Evaluation of the Methods of Estimating Aromatic Stabilization Energies
References
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Journal ArticleDOI
Absolute hardness: companion parameter to absolute electronegativity
Robert G. Parr,Ralph G. Pearson +1 more
TL;DR: In this paper, a property called absolute hardness eta is defined for neutral and charged species, atomic and molecular, for both hard and soft acids and bases, by making use of the hypothesis that extra stability attends bonding of A to B when the ionization potentials of A and B in the molecule are the same.
Journal ArticleDOI
Graph theory and molecular orbitals. 19. Nonparametric resonance energies of arbitrary conjugated systems
Journal ArticleDOI
Ground states of conjugated molecules. XI. Improved treatment of hydrocarbons
Related Papers (5)
Absolute hardness: companion parameter to absolute electronegativity
Robert G. Parr,Ralph G. Pearson +1 more