Abstract
To assess the viability of 1,4-diphosphabutadiyne (PCCP, 2 a) as a target for synthesis, we have theoretically analyzed C2P2 (2) and, for comparison, C2N2 (1) isomers using nonlocal density functional theory. PCCP (2 a) turns out to be thermodynamically stable, but it is likely to have a strong tendency toward polymerization. We have investigated terminal and side-on complexes of 2 a as a conceivable strategy to protect and stabilize the evasive target molecule.
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