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Börjesson, K.* ; Ćoso, D.* ; Gray, V.* ; Grossman, J.C.* ; Guan, J.* ; Harris, C.B.* ; Hertkorn, N. ; Hou, Z.* ; Kanai, Y.* ; Lee, D.* ; Lomont, J.P.* ; Majumdar, A.K.* ; Meier, S.K.* ; Moth-Poulsen, K.* ; Myrabo, R.L.* ; Nguyen, S.C.* ; Segalman, R.A.* ; Srinivasan, V.S.* ; Tolman, W.B.* ; Vinokurov, N.A.* ; Vollhardt, K.P.C.* ; Weidman, T.W.*

Exploring the potential of fulvalene dimetals as platforms for molecular solar thermal energy storage: Computations, syntheses, structures, kinetics, and catalysis.

Chem. Eur. J. 20, 15587-15604 (2014)
Publ. Version/Full Text Supplement DOI
Open Access Green as soon as Postprint is submitted to ZB.
 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.
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Publication type Article: Journal article
Document type Scientific Article
Keywords Ab Initio Calculations ; Iron ; Isomerization ; Photochemistry ; Ruthenium
ISSN (print) / ISBN 0947-6539
e-ISSN 1521-3765
Quellenangaben Volume: 20, Issue: 47, Pages: 15587-15604 Article Number: , Supplement: ,
Publisher Wiley
Reviewing status Peer reviewed