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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. October 2005, Volume 4, Number 10, 698-710

Ab initio Computations for the Ring-Opening Potential of Propylene Oxide: Roles of a Proton and a Water Molecule
Hiroyuki Shinoda, Michio Sayama, Yoshihiro Mori, and Mineyuki Mizuguchi
Internet Electron. J. Mol. Des. 2005, 4, 698-710

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Abstract:
Ab initio computations for the ring-opening potential of propylene oxide were carried out. The MP2/6-31G**, MP2/6-31++G**, MP3/6-31G**, MP3/6-31++G**, and QCISD/6-31G** calculations were used to obtain the most stable structure of propylene oxide. MP2/6-31G** calculations were performed for the C-O bond stretching of propylene oxide in five systems: an isolated propylene oxide, a hydrated propylene oxide, a protonated propylene oxide, a protonated and hydrated propylene oxide, and a propylene oxide with a hydronium ion. The aim of these calculations was to reveal what conditions allow spontaneous completion of the ring-opening process of propylene oxide to create a propanal. Two conclusions can be drawn from our results. The first is that the ring-opening process never proceeds spontaneously under the conditions considered in this study. The second conclusion, drawn from the IRC calculations, is that both the ring-opening process and the hydrogen transfer process occur in a one-step reaction and that the reaction paths are slightly affected by the level of basis set and electronic correlation used in the calculation. The results of the localized molecular orbitals calculations reveal that the low valence of the carbon atom of a breaking C-O bond hinders the C-O bond breaking.

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