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σ-hole bonding between like atoms; a fallacy of atomic charges

✍ Scribed by Peter Politzer; Jane S. Murray; Monica C. Concha

Book ID
106239871
Publisher
Springer-Verlag
Year
2008
Tongue
English
Weight
248 KB
Volume
14
Category
Article
ISSN
1610-2940

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✍ C. Jouany; J.C. Barthelat; J.P. Daudey 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 402 KB

The low-lying states of HBBH, HBBNH? and H2NBBNH2 are investigated by means of ab initio CI calculations using a double-zeta+polarization basis set. Diborene is found to have a %;9 ground state. Replacement of hydrogen by amino groups on each side of the BB bond leads to an ethylene-like bond which