Theoretical Analysis of the Electronic Structure and Bonding Stability of the TCNE Dimer Dianion (TCNE) 22-
✍ Scribed by Jakowski, Jacek; Simons, Jack
- Book ID
- 120548883
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 129 KB
- Volume
- 125
- Category
- Article
- ISSN
- 0002-7863
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## Abstract The structure and stability of the π‐TCNE~2~^2^^−^ dimers in K~2~TCNE~2~ aggregates is revisited trying to find if the origin of their two‐electron/four‐centers CC bond are the electrostatic K^+^‐TCNE^−^ interactions or the dispersion interactions between the anions. The study is done
The ground state electronic structures and dissociation energies ofthe dialkali halide cations MtM2X+ (M,, M, = Li, Na; X= F, Cl) have been calculated at the HF and post-HF (MPn) levels using a variety of basis sets. The calculated values are in good agreement with the corresponding experimental dat