Adelaide Research & Scholarship
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https://hdl.handle.net/2440/17956
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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 1520-5215 |
| Statement of Responsibility: | 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: | http://pubs.acs.org/cgi-bin/abstract.cgi/jpcafh/2003/107/i47/abs/jp030717j.html |
| Appears in Collections: | Aurora harvest 6 Chemistry publications |
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