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http://ir.ncue.edu.tw/ir/handle/987654321/10069
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| 題名: | B2P2 Rings: Through-space π Bond or Stable Diradical? A Theoretical Study |
| 作者: | Cheng, Mu-Jeng;Hu, Ching-Han |
| 貢獻者: | 化學系 |
| 日期: | 2003
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| 上傳時間: | 2012-05-03T06:17:19Z
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| 出版者: | Taylor & Francis |
| 摘要: | 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. |
| 關聯: | Mol. Phys., 101(9): 1319-1323 |
| 顯示於類別: | [化學系] 期刊論文
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