Experimental Confirmation of a Predicted Porous Hydrogen-Bonded Organic Framework.
Crystal Engineering
Crystal Structure Prediction
Hydrogen-Bonded Organic Frameworks
Porous Materials
Journal
Angewandte Chemie (International ed. in English)
ISSN: 1521-3773
Titre abrégé: Angew Chem Int Ed Engl
Pays: Germany
ID NLM: 0370543
Informations de publication
Date de publication:
21 Aug 2023
21 Aug 2023
Historique:
received:
02
03
2023
medline:
7
4
2023
pubmed:
7
4
2023
entrez:
6
4
2023
Statut:
ppublish
Résumé
Hydrogen-bonded organic frameworks (HOFs) with low densities and high porosities are rare and challenging to design because most molecules have a strong energetic preference for close packing. Crystal structure prediction (CSP) can rank the crystal packings available to an organic molecule based on their relative lattice energies. This has become a powerful tool for the a priori design of porous molecular crystals. Previously, we combined CSP with structure-property predictions to generate energy-structure-function (ESF) maps for a series of triptycene-based molecules with quinoxaline groups. From these ESF maps, triptycene trisquinoxalinedione (TH5) was predicted to form a previously unknown low-energy HOF (TH5-A) with a remarkably low density of 0.374 g cm
Identifiants
pubmed: 37021635
doi: 10.1002/anie.202303167
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202303167Subventions
Organisme : Engineering and Physical Sciences Research Council
ID : EP/V026887/1
Organisme : Leverhulme Trust
ID : Leverhulme Research Centre for Functional Materials Design
Organisme : Royal Society
ID : 201168
Organisme : Royal Society
ID : Research Professorship
Organisme : H2020 European Research Council
ID : 856405
Informations de copyright
© 2023 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH.
Références
Angew Chem Int Ed Engl. 2018 Jun 25;57(26):7691-7696
pubmed: 29696754
Science. 2017 Mar 3;355(6328):
pubmed: 28254887
Angew Chem Int Ed Engl. 2017 Feb 13;56(8):2101-2104
pubmed: 28090721
Angew Chem Int Ed Engl. 2012 May 21;51(21):5252-5
pubmed: 22473702
Angew Chem Int Ed Engl. 2023 Aug 21;62(34):e202303167
pubmed: 37021635
J Org Chem. 2009 Jan 2;74(1):405-7
pubmed: 19053591
J Am Chem Soc. 2020 Apr 15;142(15):7218-7224
pubmed: 32212652
Chem Soc Rev. 2014 Apr 7;43(7):2098-111
pubmed: 24263977
Nat Commun. 2021 Feb 5;12(1):817
pubmed: 33547307
Nat Mater. 2008 Dec;7(12):937-46
pubmed: 19029928
Chem Soc Rev. 2017 Jun 6;46(11):3286-3301
pubmed: 28470254
J Am Chem Soc. 2009 Jan 21;131(2):458-60
pubmed: 19108683
Commun Chem. 2022 Jul 28;5(1):86
pubmed: 36697680
Chem Commun (Camb). 2019 Dec 17;56(1):66-69
pubmed: 31790104
Nature. 2017 Mar 30;543(7647):657-664
pubmed: 28329756
Chem Soc Rev. 2019 Mar 4;48(5):1362-1389
pubmed: 30676603
Chem Soc Rev. 2014 Mar 21;43(6):1934-47
pubmed: 24336604
Nat Chem. 2017 Jan;9(1):17-25
pubmed: 27995921
Chemistry. 2008;14(29):8830-8836
pubmed: 18752227
Adv Mater. 2018 Sep;30(37):e1704944
pubmed: 29205536
Chem Commun (Camb). 2017 Mar 28;53(26):3677-3680
pubmed: 28265598
ACS Cent Sci. 2022 Dec 28;8(12):1589-1608
pubmed: 36589879
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Apr;72(Pt 2):171-9
pubmed: 27048719
Angew Chem Int Ed Engl. 2019 Feb 4;58(6):1664-1669
pubmed: 30548232
Nature. 2003 Jun 12;423(6941):705-14
pubmed: 12802325
Chemistry. 2012 Aug 13;18(33):10082-91
pubmed: 22806828
J Am Chem Soc. 2021 Dec 8;143(48):20207-20215
pubmed: 34818002
Angew Chem Int Ed Engl. 2011 Feb 1;50(5):1046-51
pubmed: 21268191
Faraday Discuss. 2018 Oct 26;211(0):383-399
pubmed: 30083695
Science. 2015 May 29;348(6238):aaa8075
pubmed: 26023142
Chem Commun (Camb). 2012 Jan 28;48(8):1141-3
pubmed: 22167176
Chem Rev. 2012 Feb 8;112(2):673-4
pubmed: 22280456