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- Title
Quadruple bonding in C<sub>2</sub> and analogous eight-valence electron species.
- Authors
Shaik, Sason; Danovich, David; Wu, Wei; Su, Peifeng; Rzepa, Henry S.; Hiberty, Philippe C.
- Abstract
Triple bonding is conventionally considered to be the limit for multiply bonded main group elements, despite higher metal-metal bond orders being frequently observed for transition metals and lanthanides/actinides. Here, using high-level theoretical methods, we show that C2 and its isoelectronic molecules CN+, BN and CB? (each having eight valence electrons) are bound by a quadruple bond. The bonding comprises not only one ?- and two ?-bonds, but also one weak 'inverted' bond, which can be characterized by the interaction of electrons in two outwardly pointing sp hybrid orbitals. A simple way of assessing the energy of the fourth bond is proposed and is found to be ~12-17 kcal mol?1 for the isoelectronic species studied, and thus stronger than a hydrogen bond. In contrast, the analogues of C2 that contain higher-row elements, such as Si2 and Ge2, exhibit only double bonding.
- Subjects
CONDUCTION electrons; METAL-metal bonds; HYDROGEN bonding; ACTINIDE elements; TRANSITION metals; BINDING energy
- Publication
Nature Chemistry, 2012, Vol 4, Issue 3, p195
- ISSN
1755-4330
- Publication type
Article
- DOI
10.1038/nchem.1263