Two Series of Lanthanide Metal-Organic Frameworks Constructed from Crown-Ether-Like Secondary Building Units

A series of novel metal organic frameworks with lanthanide double-layer-based inorganic subnetworks (KGF-3) was synthesized assisted by machine learning. Pure KGF-3 was difficult to isolate in the initial screening experiments. The synthetic conditions were successfully optimized by extracting the dominant factors for KGF-3 synthesis using two machine-learning techniques. Cluster analysis was used to classify the obtained PXRD patterns of the products and to decide automatically whether the experiments were successful or had failed. Decision tree analysis was used to visualize the experimental results, with the factors that mainly affected the synthetic reproducibility being extracted. The water adsorption isotherm revealed that KGF-3 possesses unique hydrophilic pores, and impedance measurements demonstrated good proton conductivities (σ = 5.2 × 10−4 S cm−1 for KGF-3(Y)) at a high temperature (363 K) and high relative humidity (95%).

Download Full-text

Failure‐experiment‐supported optimization of poorly reproducible synthetic conditions for novel lanthanide metal‐organic frameworks with two‐dimensional secondary building units

Chemistry - A European Journal ◽

10.1002/chem.202102404 ◽

2021 ◽

Author(s):

Yu Kitamura ◽

Emi Terado ◽

Zechen Zhang ◽

Hirofumi Yoshikawa ◽

Tomoko Inose ◽

...

Keyword(s):

Metal Organic Frameworks ◽

Two Dimensional ◽

Secondary Building Units ◽

Metal Organic ◽

Lanthanide Metal

Download Full-text

Three-dimensional lanthanide metal-organic frameworks constructed from octahedral secondary building units: Pcu net topology and luminescence

Inorganic Chemistry Communications ◽

10.1016/j.inoche.2010.04.031 ◽

2010 ◽

Vol 13 (8) ◽

pp. 935-937 ◽

Cited By ~ 3

Author(s):

Gang Wang ◽

Tianyou Song ◽

Yong Fan ◽

Wei Wan ◽

Jianing Xu ◽

...

Keyword(s):

Metal Organic Frameworks ◽

Three Dimensional ◽

Secondary Building Units ◽

Metal Organic ◽

Lanthanide Metal

Download Full-text

Failure-experiment-supported optimization of poorly reproducible synthetic conditions for novel lanthanide metal-organic frameworks with two-dimensional secondary building units

10.26434/chemrxiv.13490925.v4 ◽

2021 ◽

Author(s):

Yu Kitamura ◽

Emi Terado ◽

Zechen Zhang ◽

Hirofumi Yoshikawa ◽

Tomoko Inose ◽

...

Keyword(s):

Machine Learning ◽

Water Adsorption ◽

Metal Organic Frameworks ◽

Machine Learning Techniques ◽

Initial Screening ◽

Screening Experiments ◽

Learning Techniques ◽

Secondary Building Units ◽

Metal Organic ◽

Lanthanide Metal

A series of novel metal organic frameworks with lanthanide double-layer-based inorganic subnetworks (KGF-3) was synthesized assisted by machine learning. Pure KGF-3 was difficult to isolate in the initial screening experiments. The synthetic conditions were successfully optimized by extracting the dominant factors for KGF-3 synthesis using two machine-learning techniques. Cluster analysis was used to classify the obtained PXRD patterns of the products and to decide automatically whether the experiments were successful or had failed. Decision tree analysis was used to visualize the experimental results, with the factors that mainly affected the synthetic reproducibility being extracted. The water adsorption isotherm revealed that KGF-3 possesses unique hydrophilic pores, and impedance measurements demonstrated good proton conductivities (σ = 5.2 × 10−4 S cm−1 for KGF-3(Y)) at a high temperature (363 K) and high relative humidity (95%).

Download Full-text