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Title: B2P2 Rings: Through-space π Bond or Stable Diradical? A Theoretical Study
Authors: Cheng, Mu-Jeng;Hu, Ching-Han
Contributors: 化學系
Date: 2003
Issue Date: 2012-05-03T06:17:19Z
Publisher: Taylor & Francis
Abstract: Theoretical study of a series of B2P2 ring molecules shows that bulky substituent groups facilitate the existence of bond-stretch isomers. With the largest substituent group, the long bond (LB) isomer is more stable and adopts a mainly through-space B-B bond. Among these LB isomers we observed extraordinarily large singlet-triplet energy separation, a small number of effectively unpaired electrons, and the convergence of spin symmetry-broken (UDFT) computations to RDFT. The T 1 diagnostic for the LB isomer of prototype compound obtained at the CCSD/6-311G level of theory is smaller than 0.02. We thus conclude that these B2P2 ring molecules do not characterize as diradicals.
Relation: Mol. Phys., 101(9): 1319-1323
Appears in Collections:[Department of Chemistry] Periodical Articles

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