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Type: Journal article
Title: A theoretical study of C₄B isomers. The interconversion of CCBCC and CCCCB via cyclic C₄B
Other Titles: A theoretical study of C(4)B isomers. The interconversion of CCBCC and CCCCB via cyclic C(4)B
Author: Mc Anoy, A.
Bowie, J.
Blanksby, S.
Citation: The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, 2003; 107(47):10149-10153
Publisher: Amer Chemical Soc
Issue Date: 2003
ISSN: 1089-5639
Statement of
Andrew M. McAnoy, John H. Bowie, and Stephen J. Blanksby
Abstract: Theory suggests that CCBCC (1) will rearrange to planar cyclo-C 4B (19) if the excess energy of 1 is ≥ 16.1 kcal mol-1 [calculations at the CCSD(T)/aug-cc-pVTZ//B3LYP/6-31G(d) level of theory]. Cyclo-C4B lies only 1.1 kcal mol-1 above CCBCC. The planar nature of symmetrical cyclo-C4B is attributed to multicentered bonding involving boron. If cyclo-C4B (19) has an excess energy of ≥ 24.4 kcal mol-1, it may ring open to form CCCCB (3).
Description: Copyright © 2003 American Chemical Society
Provenance: Web Release Date: November 5, 2003
DOI: 10.1021/jp030717j
Published version:
Appears in Collections:Aurora harvest 6
Chemistry publications

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