Electron sharing indexes at the correlated level. Application to aromaticity calculations.
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Summary
DI is shown to explain certain bonding situations that FBO fails to cope with, and the results provided in this manuscript encourage the use of FBO for FLU and PDI indexes even at the correlated level.
- Type
- article
- Published
- 2007-01-01
- Cited by
- 170
- References
- 63
- OpenAlex
- https://openalex.org/W17328437
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:43188911
Keywords
Political science
References
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- A DFT Study on the Stability and Aromaticity of Heterobenzenes Containing Group 15 Elements
- The Electronic Structure of the Al3(-) Anion: Is it Aromatic?
- Energy partitioning schemes.
- Electron number probability distributions for correlated wave functions.
- Spin resolved electron number distribution functions: how spins couple in real space.
- Concurrent loss of aromaticity and onset of superexchange in Mg3Na2 with an increasing Na–Mg3 distance
- Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics.
- Communication: An approximation to Bader's topological atom.
- Performance of 3D‐space‐based atoms‐in‐molecules methods for electronic delocalization aromaticity indices
- Electron localization and delocalization indices for solids
- VUV photophysics and dissociative photoionization of pyrimidine, purine, imidazole and benzimidazole in the 7–18 eV photon energy range
- Examination of DFT and TDDFT methods I.
- A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants
- One- and two-center physical space partitioning of the energy in the density functional theory.
- A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives
- New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices.
- A theoretical study of the aromaticity in neutral and anionic borole compounds.
- Electron Delocalization and Aromaticity Measures within the Hueckel Molecular Orbital Method
- How does electron delocalization affect the electronic energy? A survey of neutral poly-nitrogen clusters
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