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Title: In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

Here, we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We then introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological requirements of MOF-74 and consider the largest database of known chemical space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected density functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topology from which we can simulate the adsorption behavior of CO 2 . We conclude that these hypothetical structures have synthesizable potential through computational identification and experimental validation of a novel MOF-74 analog, Mg 2 (olsalazine).
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [3] ;  [2] ;  [5] ;  [6]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
  2. Univ. College London, Bloomsbury (United Kingdom). Dept. of Chemistry
  3. Ecole Polytechnique Federale Lausanne (Switzlerland). Inst. of Chemical Sciences and Engineering
  4. King's College London (United Kingdom). Dept. of Physics
  5. Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering; Ecole Polytechnique Federale Lausanne (Switzlerland). Inst. of Chemical Sciences and Engineering
  6. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; IMDEA Nanosciencia, Madrid (Spain)
Publication Date:
Grant/Contract Number:
AC02-05CH11231; SC0001015; FG02-12ER16362
Type:
Accepted Manuscript
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 7; Journal Issue: 9; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1378737

Witman, Matthew, Ling, Sanliang, Anderson, Samantha, Tong, Lianheng, Stylianou, Kyriakos C., Slater, Ben, Smit, Berend, and Haranczyk, Maciej. In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis. United States: N. p., Web. doi:10.1039/c6sc01477a.
Witman, Matthew, Ling, Sanliang, Anderson, Samantha, Tong, Lianheng, Stylianou, Kyriakos C., Slater, Ben, Smit, Berend, & Haranczyk, Maciej. In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis. United States. doi:10.1039/c6sc01477a.
Witman, Matthew, Ling, Sanliang, Anderson, Samantha, Tong, Lianheng, Stylianou, Kyriakos C., Slater, Ben, Smit, Berend, and Haranczyk, Maciej. 2016. "In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis". United States. doi:10.1039/c6sc01477a. https://www.osti.gov/servlets/purl/1378737.
@article{osti_1378737,
title = {In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis},
author = {Witman, Matthew and Ling, Sanliang and Anderson, Samantha and Tong, Lianheng and Stylianou, Kyriakos C. and Slater, Ben and Smit, Berend and Haranczyk, Maciej},
abstractNote = {Here, we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We then introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type analogs. Furthermore, we perform a broad search for new linkers that satisfy the topological requirements of MOF-74 and consider the largest database of known chemical space for organic compounds, the PubChem database. Our in silico crystal assembly, when combined with dispersion-corrected density functional theory (DFT) calculations, is demonstrated to generate a hypothetical library of open-metal site containing MOF-74 analogs in the 1-D rod topology from which we can simulate the adsorption behavior of CO 2 . We conclude that these hypothetical structures have synthesizable potential through computational identification and experimental validation of a novel MOF-74 analog, Mg 2 (olsalazine).},
doi = {10.1039/c6sc01477a},
journal = {Chemical Science},
number = 9,
volume = 7,
place = {United States},
year = {2016},
month = {6}
}

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