Flexibility in MOFs: do scalar and group-theoretical counting rules work?
Dalton Trans
; 45(10): 4360-9, 2016 Mar 14.
Article
em En
| MEDLINE
| ID: mdl-26732663
ABSTRACT
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Dalton Trans
Assunto da revista:
QUIMICA
Ano de publicação:
2016
Tipo de documento:
Article
País de afiliação:
Reino Unido