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.
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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|Item Type:||Journal Article|
|Keywords:||correlated molecular calculations, density-functional theory, ab-initio, calculations, gaussian-basis sets, gas-phase, electronic states, infrared-spectra, krypton matrices, hartree-fock, boron|
|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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