Computational structure–activity relationships in H2 storage: how placement of N atoms affects release temperatures in organic liquid storage materials

Eric Clot; Odile Eisenstein; Robert H. Crabtree

doi:10.1039/B705037B

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Chemical Communications

Issue 22, 2007

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Computational structure–activity relationships in H₂ storage: how placement of N atoms affects release temperatures in organic liquid storage materials

Eric Clot , Odile Eisenstein and Robert H. Crabtree

Chem. Commun., 2007, 2231-2233

DOI: 10.1039/B705037B
Received 03 Apr 2007, Accepted 27 Apr 2007
First published on the web 08 May 2007

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DFT(B3PW91) calculations show that release of H₂ is greatly favored thermodynamically in five membered rings over six and by the incorporation of N atoms into the rings, either as ring atoms or as ring substituents, particularly in 1,3 positions.

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Chemical Communications

Computational structure–activity relationships in H₂ storage: how placement of N atoms affects release temperatures in organic liquid storage materials

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