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

Mu Jeng Cheng, Ching-Han Hu

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)1319-1323
Number of pages5
JournalMolecular Physics
Volume101
Issue number9
DOIs
Publication statusPublished - 2003 May 10

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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

Cite this

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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.

In: Molecular Physics, Vol. 101, No. 9, 10.05.2003, p. 1319-1323.

Research output: Contribution to journalArticle

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