The boron—carbon triple bond (B̄C): Some theoretical predictions

Autor:	Henry F. Schaefer, Ian L. Alberts
Rok vydání:	1990
Předmět:	Bond length Dipole Chemistry Computational chemistry Ab initio General Physics and Astronomy Single bond Orbital overlap Physical and Theoretical Chemistry Triple bond Molecular physics Bond order Basis set
Zdroj:	Chemical Physics Letters. 165:250-256
ISSN:	0009-2614
DOI:	10.1016/0009-2614(90)85438-i
Popis:	The structures of the organoboron anions HBCH and HBCBH2 have been determined using ab initio methods that include the effects of dynamical electron correlation. Optimized geometries, electric dipole moments and harmonic vibrational frequencies are presented and discussed at the various levels of theory employed. The dependence of these molecular properties on the inclusion of diffuse functions in the basis set is investigated. The BC bond lengths predicted at the highest consistent theoretical level, CISD/TZ2P, are 1.319 A for HBCH and 1.338 and 1.467 A for HBCBH2. It may be argued that the prototypical HBCH anion contains a formal BC triple bond, while the larger HBCBH2 anion incorporates a weaker BC triple bond and a very strong CB single bond. It is postulated that the partial bonding character in the diboro anion may be understood in terms of resonance structures and hyperconjugate interactions involving orbital overlap.
Databáze:	OpenAIRE
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