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Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis
Author(s) -
Börjesson Karl,
Ćoso Dušan,
Gray Victor,
Grossman Jeffrey C.,
Guan Jingqi,
Harris Charles B.,
Hertkorn Norbert,
Hou Zongrui,
Kanai Yosuke,
Lee Donghwa,
Lomont Justin P.,
Majumdar Arun,
Meier Steven K.,
MothPoulsen Kasper,
Myrabo Randy L.,
Nguyen Son C.,
Segalman Rachel A.,
Srinivasan Varadharajan,
Tolman Willam B.,
Vinokurov Nikolai,
Vollhardt K. Peter C.,
Weidman Timothy W.
Publication year - 2014
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201404170
Subject(s) - ruthenium , catalysis , thermal decomposition , chemistry , ligand (biochemistry) , kinetics , thermal , materials science , combinatorial chemistry , inorganic chemistry , thermodynamics , organic chemistry , physics , biochemistry , receptor , quantum mechanics
A study of the scope and limitations of varying the ligand framework around the dinuclear core of FvRu 2 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 Δ H storage . 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 AgNO 3 –SiO 2 as a good candidate, although catalyst decomposition remains a challenge.