A theoretical study of C4B isomers. The interconversion of CCBCC and CCCCB via cyclic C4B

McAnoy, A. M., Bowie, J. H., & Blanksby, Stephen J. (2003) A theoretical study of C4B isomers. The interconversion of CCBCC and CCCCB via cyclic C4B. Journal of Physical Chemistry A, 107(47), pp. 10149-10153.

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Abstract

Theory suggests that CCBCC (1) will rearrange to planar cyclo-C4B (19) if the excess energy of 1 is greater than or equal to16.1 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 greater than or equal to24.4 kcal mol-1, it may ring open to form CCCCB (3).

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ID Code: 71660
Item Type: Journal Article
Refereed: Yes
Keywords: correlated molecular calculations, density-functional theory, ab-initio, calculations, gaussian-basis sets, gas-phase, electronic states, infrared-spectra, krypton matrices, hartree-fock, boron
DOI: 10.1021/jp030717j
ISSN: 1520-5215 (online) 1089-5639 (print)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2003 American Chemical Society
Deposited On: 19 May 2014 23:04
Last Modified: 19 May 2014 23:04

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