B2P2 rings: Through-space π bond or stable diradical? A theoretical study

Mu Jeng Cheng, Ching Han Hu

研究成果: Article

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 T1 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.

原文English
頁(從 - 到)1319-1323
頁數5
期刊Molecular Physics
101
發行號9
DOIs
出版狀態Published - 2003 五月 10

指紋

Isomers
Theoretical Models
isomers
Electrons
rings
Molecules
molecules
broken symmetry
prototypes
electrons
energy

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

引用此文

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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 T1 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.",
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B2P2 rings : Through-space π bond or stable diradical? A theoretical study. / Cheng, Mu Jeng; Hu, Ching Han.

於: Molecular Physics, 卷 101, 編號 9, 10.05.2003, p. 1319-1323.

研究成果: Article

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AB - 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 T1 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.

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