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Please use this identifier to cite or link to this item:
http://ir.ncue.edu.tw/ir/handle/987654321/10069
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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
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| Issue Date: | 2012-05-03T06:17:19Z
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| 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: | [化學系] 期刊論文
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| 2020400410074.pdf | 53Kb | Adobe PDF | 578 | View/Open |
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