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The structures and isomerization pathways of singlet and triplet PC 3 P isomers are investigated at the DFT/B3LYP/6-311G(d) level. Among the 23 triplet and 18 singlet isomers, the global minimum is PCCCP 3 1 with ∑g−3 electronic state. It can be viewed as resonance structures among |PC–CC–P|, |PCCCP|, and |PC–C–CP|. Additionally, chainlike isomer 1 PCPCC, ring isomers 1...
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