title: Exploring the potential of fulvalene dimetals as platforms for molecular solar thermal energy storage: computations, syntheses, structures, kinetics, and catalysis.
abstract: A study of the scope and limitations of varying the ligand framework around the dinuclear core of FvRu2 in its function as a molecular solar thermal energy storage framework is presented. It includes DFT calculations probing the effect of substituents, other metals, and CO exchange for other ligands on ΔHstorage . Experimentally, the system is shown to be robust in as much as it tolerates a number of variations, except for the identity of the metal and certain substitution patterns. Failures include 1,1',3,3'-tetra-tert-butyl (4), 1,2,2',3'-tetraphenyl (9), diiron (28), diosmium (24), mixed iron-ruthenium (27), dimolybdenum (29), and ditungsten (30) derivatives. An extensive screen of potential catalysts for the thermal reversal identified AgNO3 -SiO2 as a good candidate, although catalyst decomposition remains a challenge.
authors.affiliation: Department of Chemical and Biological Engineering, Chalmers University of Technology, 41296 Gothenburg (Sweden).
authors.forename: Karl
authors.initials: K
authors.lastname: Börjesson
authors.forename: Dušan
authors.initials: D
authors.lastname: Ćoso
authors.forename: Victor
authors.initials: V
authors.lastname: Gray
authors.forename: Jeffrey C
authors.initials: JC
authors.lastname: Grossman
authors.forename: Jingqi
authors.initials: J
authors.lastname: Guan
authors.forename: Charles B
authors.initials: CB
authors.lastname: Harris
authors.forename: Norbert
authors.initials: N
authors.lastname: Hertkorn
authors.forename: Zongrui
authors.initials: Z
authors.lastname: Hou
authors.forename: Yosuke
authors.initials: Y
authors.lastname: Kanai
authors.forename: Donghwa
authors.initials: D
authors.lastname: Lee
authors.forename: Justin P
authors.initials: JP
authors.lastname: Lomont
authors.forename: Arun
authors.initials: A
authors.lastname: Majumdar
authors.forename: Steven K
authors.initials: SK
authors.lastname: Meier
authors.forename: Kasper
authors.initials: K
authors.lastname: Moth-Poulsen
authors.forename: Randy L
authors.initials: RL
authors.lastname: Myrabo
authors.forename: Son C
authors.initials: SC
authors.lastname: Nguyen
authors.forename: Rachel A
authors.initials: RA
authors.lastname: Segalman
authors.forename: Varadharajan
authors.initials: V
authors.lastname: Srinivasan
authors.forename: Willam B
authors.initials: WB
authors.lastname: Tolman
authors.forename: Nikolai
authors.initials: N
authors.lastname: Vinokurov
authors.forename: K Peter C
authors.initials: KP
authors.lastname: Vollhardt
authors.forename: Timothy W
authors.initials: TW
authors.lastname: Weidman
mesh_terms: D000466:Alkadienes / Q000737:chemistry*; D002384:Catalysis; D056831:Coordination Complexes / Q000138:chemical synthesis* / Q000737:chemistry; D018360:Crystallography, X-Ray; D003517:Cyclopentanes / Q000737:chemistry*; D007700:Kinetics; D008670:Metals / Q000737:chemistry*; D008968:Molecular Conformation; D012993:Solar Energy; D013816:Thermodynamics
chemical_list: D000466:Alkadienes; D056831:Coordination Complexes; D003517:Cyclopentanes; D008670:Metals; C548922:fulvenallene
keywords: ab initio calculations; iron; isomerization; photochemistry; ruthenium