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Stabilization of a π double bond between two boron atoms: A theoretical approach

✍ Scribed by C. Jouany; J.C. Barthelat; J.P. Daudey

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
402 KB
Volume
136
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 corresponds to a '4 state of D2,, symmetry. x back-donation by the amino lone pairs is responsible for the stabilization of this state.

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