Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin
Тип публикации: Journal Article
Дата публикации: 2018-06-14
scimago Q1
wos Q1
БС1
SJR: 2.065
CiteScore: 12.0
Impact factor: 7.0
ISSN: 08974756, 15205002
Materials Chemistry
General Chemistry
General Chemical Engineering
Краткое описание
Periodic PBE-D3 and M06-L calculations predict the lowest-energy proton topology of a [Zr6(μ3-O)4(μ3-OH)4(μ2-OH)3]2 ZrIV–MOF (J. Am. Chem. Soc. 2017, 139, 7004–7011), which has a unique double-node structure, to be 73.4 and 64.2 kcal/mol more stable than that originally proposed. Mono- and bidefective Zr12 secondary building units derived from this topology and built by removing one and two bridging terphenyldicarboxylate linkers and saturating the remaining open ZrIV metal sites with hydroxyl and aqua groups, are predicted to exhibit higher reactivity for the hydrolysis of sarin nerve agent than other coordinatively unsaturated Zr6-based MOFs reported to date.
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Momeni M., Cramer C. S. Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin // Chemistry of Materials. 2018. Vol. 30. No. 13. pp. 4432-4439.
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Momeni M., Cramer C. S. Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin // Chemistry of Materials. 2018. Vol. 30. No. 13. pp. 4432-4439.
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TY - JOUR
DO - 10.1021/acs.chemmater.8b01913
UR - https://doi.org/10.1021/acs.chemmater.8b01913
TI - Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin
T2 - Chemistry of Materials
AU - Momeni, M.
AU - Cramer, Christopher S.
PY - 2018
DA - 2018/06/14
PB - American Chemical Society (ACS)
SP - 4432-4439
IS - 13
VL - 30
SN - 0897-4756
SN - 1520-5002
ER -
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@article{2018_Momeni,
author = {M. Momeni and Christopher S. Cramer},
title = {Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin},
journal = {Chemistry of Materials},
year = {2018},
volume = {30},
publisher = {American Chemical Society (ACS)},
month = {jun},
url = {https://doi.org/10.1021/acs.chemmater.8b01913},
number = {13},
pages = {4432--4439},
doi = {10.1021/acs.chemmater.8b01913}
}
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Momeni, M., and Christopher S. Cramer. “Structural Characterization of Pristine and Defective [Zr12(μ3-O)8(μ3-OH)8(μ2-OH)6]18+ Double-Node Metal–Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin.” Chemistry of Materials, vol. 30, no. 13, Jun. 2018, pp. 4432-4439. https://doi.org/10.1021/acs.chemmater.8b01913.
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