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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

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Abstract

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.

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

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Publication details

The article was received on 03 Apr 2007, accepted on 27 Apr 2007 and first published on 08 May 2007


Article type: Communication
DOI: 10.1039/B705037B
Citation: Chem. Commun., 2007,0, 2231-2233
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    Computational structure–activity relationships in H2 storage: how placement of N atoms affects release temperatures in organic liquid storage materials

    E. Clot, O. Eisenstein and R. H. Crabtree, Chem. Commun., 2007, 0, 2231
    DOI: 10.1039/B705037B

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