Abstract
AbstractThe thermodynamic stabilities of P2, P4, and three P8 cage structure were investigated through high‐precision CBS‐Q calculations. The CBS‐Q values for the bond energy of P2 (ΔEo: +115.7 kcal mol−1) and the formation of P4 from P2 (Δ Eo:‐56.6 kcal mol−1) were in excellent agreement with the experimental values (Eo: +117 and ‐56.4 kcal mol−1 respectively). Among the P8 cages, the cubane structure was the least stable (Δ Eo +37 kcal vs. 2×P4). The most stable P8 isomer adopts a cuneane structure resembling S4N4, and is more stable than white phosphorus at T = 0 K (Δ Eo −3.3 kcal mol−1), but still unstable under standard conditions for entropic reasons (Δ Go of +8.1 kcal mol−1 vs. 2×P4). The CBS‐Q energies represent significant revisions (6–20 kcal mol−1) of previous computational predictions obtained by high‐level single method calculations. © 2005 Wiley Periodicals, Inc. Heteroatom Chem 16:453–457, 2005; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20119
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