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

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

Chem Commun (Camb). 2007 Jun 14:(22):2231-3. doi: 10.1039/b705037b. Epub 2007 May 8.

Authors

Eric Clot¹, Odile Eisenstein, Robert H Crabtree

Affiliation

¹ Institut Charles Gerhardt, Université Montpellier 2, CNRS, cc 1501, 34095, Montpellier cedex 5, France.

PMID: 17534500
DOI: 10.1039/b705037b

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.