A theoretical study of C₄B isomers. The interconversion of CCBCC and CCCCB via cyclic C₄B
Date
2003
Authors
Mc Anoy, A.
Bowie, J.
Blanksby, S.
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Journal Title
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Type:
Journal article
Citation
Journal of Physical Chemistry A, 2003; 107(47):10149-10153
Statement of Responsibility
Andrew M. McAnoy, John H. Bowie, and Stephen J. Blanksby
Conference Name
Abstract
Theory suggests that CCBCC (1) will rearrange to planar cyclo-C <inf>4</inf>B (19) if the excess energy of 1 is ≥ 16.1 kcal mol<sup>-1</sup> [calculations at the CCSD(T)/aug-cc-pVTZ//B3LYP/6-31G(d) level of theory]. Cyclo-C<inf>4</inf>B lies only 1.1 kcal mol<sup>-1</sup> above CCBCC. The planar nature of symmetrical cyclo-C<inf>4</inf>B is attributed to multicentered bonding involving boron. If cyclo-C<inf>4</inf>B (19) has an excess energy of ≥ 24.4 kcal mol<sup>-1</sup>, it may ring open to form CCCCB (3).
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Dissertation Note
Provenance
Web Release Date: November 5, 2003
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Copyright © 2003 American Chemical Society