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Title: Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases

Abstract

An automated molecular porosity detection approach was developed and applied to PubChem, a repository of ca. 94 million molecules, to discover intrinsically porous cage molecules, which, although previously considered by chemists, have remained in oblivion to the porous solids community as neither their crystal structures nor solid-state porosity have been previously reported. The effort led to identification of six such cage molecules reported over the span of the last two decades. The following crystal structure prediction effort suggested that these molecules can form stable low-energy porous crystalline phases. One of the identified lowest energy phases exhibits zeolite-range porosity with pore diameters of ca. 8 Å and internal surface area of 1070 m 2/g.

Authors:
 [1];  [2];  [2]; ORCiD logo [3]
  1. IMDEA Materials Inst., Madrid (Spain); Univ. Carlos III de Madrid (Spain)
  2. IMDEA Materials Inst., Madrid (Spain)
  3. IMDEA Materials Inst., Madrid (Spain); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1479671
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Crystal Growth and Design
Additional Journal Information:
Journal Volume: 17; Journal Issue: 11; Journal ID: ISSN 1528-7483
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING

Citation Formats

Garcia, Ismael Gomez, Bernabei, Marco, Soto, Raúl Pérez, and Haranczyk, Maciej. Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases. United States: N. p., 2017. Web. doi:10.1021/acs.cgd.7b01095.
Garcia, Ismael Gomez, Bernabei, Marco, Soto, Raúl Pérez, & Haranczyk, Maciej. Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases. United States. doi:10.1021/acs.cgd.7b01095.
Garcia, Ismael Gomez, Bernabei, Marco, Soto, Raúl Pérez, and Haranczyk, Maciej. Wed . "Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases". United States. doi:10.1021/acs.cgd.7b01095. https://www.osti.gov/servlets/purl/1479671.
@article{osti_1479671,
title = {Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases},
author = {Garcia, Ismael Gomez and Bernabei, Marco and Soto, Raúl Pérez and Haranczyk, Maciej},
abstractNote = {An automated molecular porosity detection approach was developed and applied to PubChem, a repository of ca. 94 million molecules, to discover intrinsically porous cage molecules, which, although previously considered by chemists, have remained in oblivion to the porous solids community as neither their crystal structures nor solid-state porosity have been previously reported. The effort led to identification of six such cage molecules reported over the span of the last two decades. The following crystal structure prediction effort suggested that these molecules can form stable low-energy porous crystalline phases. One of the identified lowest energy phases exhibits zeolite-range porosity with pore diameters of ca. 8 Å and internal surface area of 1070 m2/g.},
doi = {10.1021/acs.cgd.7b01095},
journal = {Crystal Growth and Design},
number = 11,
volume = 17,
place = {United States},
year = {2017},
month = {9}
}

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Works referencing / citing this record:

High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis
journal, July 2018