Controlling the crystal packing and morphology of metal–organic macrocycles through side chain modification

Zasada, L. B.; Le, P. H.; Hill, A. M.; Shafranek, R. T.; Xiao, D. J. ACS Materials Lett. 2024, 6, 3043–3049.




Cooperative catalysis in a crystalline framework with templated acid–base sites

Rollins, D. S.; Geary, J.; Ronning, K.; Snook, K. M.; Xiao, D. J. Chem. Mater. 2024, 36, 5250–5256

Selected as an ACS Editors’  Choice article




Engineering bimetallic active sites in metal–organic frameworks: Challenges and opportunities

Geary, J.; Xiao, D. J. Chem. Mater. 2024, 36, 4916–4928.

Part of the “Up-and-Coming” series of invited perspectives.




Self-assembly of nitrogen-rich conjugated metal–organic and organic macrocycles

Le, P. H.; Zasada, L. B.; Geary, J.; Kamin, A. A.; Hill, A. M.; Xiao, D. J. Submitted.

Preprint link: 10.26434/chemrxiv-2023-3ml48




Modular synthesis of templated bimetallic sites in metal–organic framework pores

Geary, J.; Aalto, J. P.; Xiao, D. J. Chem Mater. 2024, 36, 3949–3956.




Synthesis and metalation of polycatechol nanohoops derived from fluorocycloparaphenylenes

Kamin, A. A.; Clayton, T. D.; Otteson, C. E.; Gannon, P. M.; Krajewski, S.; Kaminsky, W.; Jasti, R.; Xiao, D. J. Chem. Sci. 2023,14, 9724–9732.

Selected as a 2023 ChemSci Pick of the Week
Part of “2023 Chemical Science HOT Article Collection




Geometry-dependent valence tautomerism, magnetism, and electrical conductivity in 1D iron–tetraoxolene chains

Kamin, A. A.; Moseley, I. P.; Oh, J.; Brannan, E. J.; Gannon, P. M.; Kaminsky, W.; Zadrozny, J. M.; Xiao, D. J. Chem. Sci. 2023, 14, 4083-4090.




Stabilizing Large Pores in a Flexible Metal–organic Framework via Chemical Cross-linking

Rollins, D. S.;* Geary, J.;* Wong, A. H.; Xiao, D. J. Chem Commun. 202258, 12361–12364.

* Co-first author
Invited article, ChemComm 2022 Emerging Investigators collection




Oxidative Control Over the Morphology of Cu3(HHTP)2, a 2D Conductive Metal–Organic Framework

Snook, K. M.; Zasada, L. B.; Chehada, D.; Xiao, D. J. Chem. Sci. 202213, 10472–10478.

Part of “Most Popular 2022 Materials and Energy Articles” themed collection




Conjugated Metal–Organic Macrocycles: Synthesis, Characterization, and Electrical Conductivity

Zasada, L. B.; Guio, L.; Kamin, A. A.; Dhakal, D.; Monahan, M.; Seidler, G. T.; Luscombe, C. K.; Xiao, D. J. J. Am. Chem. Soc. 2022, 144, 4515–4521.

Research highlight in Nature Reviews Materials: “Macrocycles Channeling MOFs
Highlighted as an #NSynthPick of the week by @NatureSynthesis




Thermolabile Cross-linkers for Templating Precise Multicomponent Metal–Organic Framework Pores

Geary, J.; Wong, A. H.; Xiao, D. J. J. Am. Chem. Soc. 2021143, 10317–10323.




Robust Synthetic Route Toward Anisotropic Metal–Organic Cages with Tunable Surface Chemistry

Do, M.; Rogers, D.; Kaminsky, W.; Xiao, D. J. Inorg. Chem. 202160, 7602–7606.


Previous Research

Selected Previous Publications:


A Closed Cycle for Esterifying Aromatic Hydrocarbons with CO2 and Alcohol

Xiao, D. J.; Chant, E. D.; Frankhouser, A. D.; Chen, Y.; Yau, A.; Washton, N. M.; Kanan, M. W. Nat. Chem2019, 11, 940–947.


Pore Environment Effects on Catalytic Cyclohexane Oxidation in Expanded Fe2(dobdc) Analogues

Xiao, D. J.; Oktawiec, J.; Milner, P. J.; Long, J. R. J. Am. Chem. Soc. 2016, 138, 14371–14379.


Selective, Tunable O2 Binding in Cobalt(II)–Triazolate/Pyrazolate Metal–Organic Frameworks

Xiao, D. J.; Gonzalez, M. I.; Darago, L. E.; Vogiatzis, K.; Gagliardi, L.; Long, J. R. J. Am. Chem. Soc. 2016, 138, 7161–7170.


Reversible CO Scavenging via Adsorbate-Dependent Spin State Transitions in an Iron (II)–Triazolate Metal–Organic Framework

Reed, D. A.; Xiao, D. J.; Gonzalez, M. I.; Darago, L. E.; Long, J. R. J. Am. Chem. Soc. 2016, 138, 5594–5602.


Oxidation of Ethane to Ethanol by N2O in a Metal–Organic Framework with Coordinatively Unsaturated Iron(II) Sites

Xiao, D. J.; Bloch, E. D.; Mason, J. A.; Queen, W. L.; Hudson, M. R.; Planas, N.; Borycz, J.; Dzubak, A. L.; Verma, P.; Lee, K.; Bonino, F.; Crocellà, V.; Yano, J.; Bordiga, S.; Truhlar, D. G.; Gagliardi, L.; Brown, C. M.; Long, J. R. Nat. Chem. 20146, 590–595.

Other Previous Publications:


Biomimetic O2 Adsorption in an Iron Metal–Organic Framework for Air Separation

Reed, D. A.; Xiao, D. J.; Jiang, H. Z. H.; Chakarawet, K.; Oktawiec, J.; Long, J. R. Chem. Sci. 2020, 11, 1698–1702.


A Spin Transition Mechanism for Cooperative Adsorption in Metal–Organic Frameworks

Reed, D. A.; Keitz, B. K.; Oktawiec, J.; Mason, J. A.; Runčevski, T.; Xiao, D. J.; Darago, L. E.; Crocellà, V.; Bordiga, S.; Long, J. R. Nature 2017, 550, 96–100.


Effect of Defect Site Preorganization on Fe (III) Grafting and Stability: A Comparative Study of Delaminated Zeolite vs Amorphous Silica Supports

Grosso-Giordano, N. A.; Yeh, A. J.; Okrut, A.; Xiao, D. J.; Grandjean, F.; Long, G. J.; Zones, S. I.; Katz, A. Chem. Mater. 2017, 29, 6480–6492.


Ruthenium Metal–Organic Frameworks with Different Defect Types: Influence on Porosity, Sorption, and Catalytic Properties

Zhang, W.; Kauer, M.; Halbherr, O.; Epp, K.; Guo, P.; Gonzalez, M. I.; Xiao, D. J.; Wiktor, C.; Xamena, L.; Francesc, X.; Woll, C.; Wang, Y.; Muhler, M.; Fischer, R. A. Chem. Eur. J. 2016, 22, 14297–14307.


Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

Vogiatzis, K. D.; Haldoupis, E.; Xiao, D. J.; Long, J. R.; Siepmann, J. I.; Gagliardi, L. J. Phys. Chem. C. 2016, 120, 18707–18712.


Hydrogen Storage and Selective, Reversible O2 Adsorption in a Metal–Organic Framework with Open Chromium(II) Sites

Bloch, E. D.; Queen, W. L.; Hudson, M. R.; Mason, J. A.; Xiao, D. J.; Murray, L. J.; Flacau, R.; Brown, C. M.; Long, J. R. Angew. Chem. Int. Ed. 2016, 55, 8605–8609.


Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

Mercado, R.; Vlaisavljevich, B.; Lin, L. –C.; Lee, K.; Lee, Y.; Mason, J. A.; Xiao, D. J.; Gonzalez, M.; Kapelewski, M. T.; Neaton, J. B.; Smit, B. J. Phys. Chem. C. 2016, 120, 12590–12604.


Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O

Borycz, J.; Paier, J.; Verma, P.; Darago, L. E.; Xiao, D. J.; Truhlar, D. G.; Long, J. R.; Gagliardi, L. Inorg. Chem. 2016, 55, 4924–4934.


Mechanism of Oxidation of Ethane to Ethanol at Iron (IV)–Oxo Sites in Magnesium-Diluted Fe2 (dobdc)

Verma, P.; Vogiatzis, K.; Planas, N.; Borycz, J.; Xiao, D. J.; Long, J. R.; Gagliardi, L.; Truhlar, D.  J. Am. Chem. Soc. 2015, 137, 5770-5781.


Growth of a Highly Porous Coordination Polymer on a Macroporous Polymer Monolith Support for Enhanced Immobilized Metal Ion Affinity Chromatographic Enrichment of Phosphopeptides

Saeed, A.; Maya, F.; Xiao, D. J.; Najam-ul-Haqq, M.; Svec, F.; Britt, D. K. Adv. Funct. Mater. 2014, 24, 5790–5797.


M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal–Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites

Kapelewski, M. T.; Geier, S. J.; Hudson, M. R.; Stück, D.; Mason, J. A.; Nelson, J. N.; Xiao, D. J.; Hulvey, Z.; Gilmour, E.; FitzGerald, S. A.; Head-Gordon, M.; Brown, C. M.; Long, J. R. J. Am. Chem. Soc. 2014, 136, 12119-12129.


An Azophenine Radical-Bridged Fe2 Single-Molecule Magnet with Record Magnetic Exchange Coupling

Jeon, I. R.; Park, J. G.; Xiao, D. J.; Harris, T. D. J. Am. Chem. Soc. 2013135, 16845–16848.


Mössbauer Spectroscopy as a Probe of Magnetization Dynamics in the Linear Iron (I) and Iron (II) Complexes [Fe(C(SiMe3)3)2]1–/0

Zadrozny, J. M.; Xiao, D. J.; Long, J. R.; Atanasov, M.; Neese, F.; Grandjean, F.; Long, G. J. Inorg. Chem. 201352, 13123–13131.


Magnetic Blocking in a Linear Iron(I) Complex

Zadrozny, J. M.; Xiao, D. J.; Atanasov, M.; Long, G. J.; Grandjean, F.; Neese, F.; Long, J. R. Nat. Chem. 20135, 577–581.


Trigonal Mn3 and Co3 Clusters Supported by Weak-Field Ligands: A Structural, Spectroscopic, Magnetic, and Computational Investigation into the Correlation of Molecular and Electronic Structure

Fout, A. R.; Xiao, D. J.; Zhao, Q.; Harris, D. T.; King, E. R.; Eames, E. V.; Zheng, S. -L.; Betley, T. A. Inorg. Chem. 2012, 51, 10290–10299.


Oxidative Atom-Transfer to a Trimanganese Complex To Form Mn66-E) (E = O, N) Clusters Featuring Interstitial Oxide and Nitride Functionalities 

Fout, A. R.; Zhao, Q.; Xiao, D. J.; Betley, T. A. J. Am. Chem. Soc. 2011133, 16750–16753.P