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 language | English |
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Pages (from-to) | 1319-1323 |
Number of pages | 5 |
Journal | Molecular Physics |
Volume | 101 |
Issue number | 9 |
DOIs | |
Publication status | Published - 2003 May 10 |
All Science Journal Classification (ASJC) codes
- Biophysics
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry