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• W2293262008 startingPage "11764" @default.
• W2293262008 abstract "The process of insertion of molecular oxygen and nitrogen into polyhedral oligomeric silsesquioxanes (POSS) has been investigated theoretically. Using ab initio methods, the N2 interaction with the POSS has been described with restricted Hartree−Fock (RHF) with a triple-ζ basis set, while systems involving O2 require restricted open shell (ROHF) wave functions, to account for their open-shell ground states. This insertion process is described in terms of the energetic change that the system X2::POSS undergoes when the gas molecule passes from the exterior to the interior of the cage through the largest of its faces. The formation of the cluster occurs through a transition structure that has been characterized for each system. The barrier is a function of the dimension of the face of the POSS and, hence, of the cage dimensions. The results of the calculation are consistent with experimental observations that the O2 molecules pass through a given membrane more easily than N2." @default.
• W2293262008 created "2016-06-24" @default.
• W2293262008 creator A5010977651 @default.
• W2293262008 creator A5018788320 @default.
• W2293262008 date "2002-10-12" @default.
• W2293262008 modified "2023-09-23" @default.
• W2293262008 title "Insertion Mechanism of N₂and O₂into T<i>_n</i>(<i>n</i>= 8, 10, 12)-Silsesquioxane Framework" @default.
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• W2293262008 doi "https://doi.org/10.1021/jp021490f" @default.
• W2293262008 hasPublicationYear "2002" @default.
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