title: Computational structure-activity relationships in H2 storage: how placement of N atoms affects release temperatures in organic liquid storage materials.
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.
authors.affiliation: Institut Charles Gerhardt, Université Montpellier 2, CNRS, cc 1501, 34095, Montpellier cedex 5, France.
authors.forename: Eric
authors.initials: E
authors.lastname: Clot
authors.forename: Odile
authors.initials: O
authors.lastname: Eisenstein
authors.forename: Robert H
authors.initials: RH
authors.lastname: Crabtree