Open AccessWhy Zeolites Have So Few Seven-Membered Rings
Author(s) -
Xi Li,
Michael W. Deem
Publication year - 2014
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/jp504143r
Subject(s) - ring (chemistry) , zeolite , probability density function , aromaticity , constraint (computer aided design) , range (aeronautics) , quantum , homogeneous space , function (biology) , enhanced data rates for gsm evolution , ring size , computational chemistry , crystallography , materials science , molecular physics , chemistry , chemical physics , physics , mathematics , molecule , geometry , quantum mechanics , computer science , catalysis , statistics , biochemistry , organic chemistry , evolutionary biology , composite material , biology , telecommunications
Known zeolite structures have relatively few 7-membered rings. Previous quantum mechanical calculations suggest there is no particular energy penalty for 7-membered rings. Predicted zeolite structures sampled from all possible symmetries also do not explain why there are so few observed 7-membered rings. Here, we analyze the ring size distributions of predicted structures as a function of energy and density. We show that predicted structures with low density, in the range where known zeolites exist, have relatively few 7-membered rings. It appears that the constraint of proximity to the low-density edge of predicted structures is what leads to a low probability of 7-membered rings. These results suggest that low-density predicted structures are similar to known zeolites and of greatest interest as new synthetic targets
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