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| - Insertion Mechanism of N2 and O2 into Tn(n = 8, 10, 12)-Silsesquioxane Framework
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| - 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 describedwith restricted Hartree−Fock (RHF) with a triple-ζ basis set, while systems involving O2 require restrictedopen shell (ROHF) wave functions, to account for their open-shell ground states. This insertion process isdescribed in terms of the energetic change that the system X2::POSS undergoes when the gas molecule passesfrom the exterior to the interior of the cage through the largest of its faces. The formation of the clusteroccurs through a transition structure that has been characterized for each system. The barrier is a function ofthe dimension of the face of the POSS and, hence, of the cage dimensions. The results of the calculation areconsistent with experimental observations that the O2 molecules pass through a given membrane more easilythan N2.
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