Flexibility in MOFs: do scalar and group-theoretical counting rules work?
Evans, Kenneth E.
Dalton Transactions: an international journal of inorganic chemistry
Royal Society of Chemistry
Reason for embargo
We investigate the ability of counting rules drafted from engineering to predict the flexibility or rigidity of bar-and-joint or body-and-joint assemblies representing metal organic frameworks. We show that while scalar counting rules are not reliable, group-theoretical approaches are able to disentangle mechanisms from states of self-stress and to predict the existence of flexible mechanisms. We give several detailed examples of such calculations, highlighting the fact that behind an abstract exterior they are in fact easy to apply and similar to the method used to obtain molecular vibrations. We also correct a slight misinterpretation of the rigidity of IRMOF-1.
Engineering and Physical Sciences Research Council (EPSRC)
Copyright © Royal Society of Chemistry 2015
Published online 23 December 2015