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

Literature Information

Publication Date 2007-05-08
DOI 10.1039/B705037B
Impact Factor 6.222
Authors

Eric Clot, Odile Eisenstein, Robert H. Crabtree


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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.

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DOI: 10.1039/CS97504FP001

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DOI: 10.1039/B6RP90010K

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DOI: 10.1039/AN883080241A

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DOI: 10.1039/B7RP90014G

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DOI: 10.1039/B7RP90017A

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DOI: 10.1039/CS99423FX005

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DOI: 10.1039/B7RP90011B

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DOI: 10.1039/CS99524BX015

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DOI: 10.1039/AN87803FP037

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