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