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