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Integrating New Techniques to Accelerate the Discovery of Hydrogen-Bonded Organic Frameworks.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Integrating New Techniques to Accelerate the Discovery of Hydrogen-Bonded Organic Frameworks./
作者:	Cui, Peng.
面頁冊數:	1 online resource (256 pages)
附註:	Source: Dissertations Abstracts International, Volume: 83-03, Section: B.
Contained By:	Dissertations Abstracts International83-03B.
標題:	Acids. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28722984click for full text (PQDT)
ISBN:	9798544212911

Integrating New Techniques to Accelerate the Discovery of Hydrogen-Bonded Organic Frameworks.
Cui, Peng.

Integrating New Techniques to Accelerate the Discovery of Hydrogen-Bonded Organic Frameworks. - 1 online resource (256 pages)

Source: Dissertations Abstracts International, Volume: 83-03, Section: B.

Thesis (Ph.D.)--The University of Liverpool (United Kingdom), 2021.

Includes bibliographical references

Organic molecules tend to crystallise as densely packed nonporous structures to maximise the intermolecular interactions. However, sometimes molecular crystals can crystallise to form porous structures with channels. Finding crystals with pores that are stable remains a significant challenge and is often a time-consuming process. The primary aim of this thesis was to accelerate the design, discovery, and characterisation of porous hydrogen-bonded organic frameworks (HOFs) by integrating high throughput (HT) screening, crystal structure prediction (CSP), and three-dimensional electron diffractions (3-D ED) into their discovery.Firstly, a HT crystallisation workflow was developed and combined with CSP calculations to search for porous predicted crystal structures of two well-studied molecules, trimesic acid (TMA) and adamantane-1,3,5,7-tetracarboxylic acid (ADTA). Using the HT crystallisation workflow, a new porous polymorph of TMA, δ-TMA, which remained 'hidden' for half a century, and three new solvent-stabilised diamondoid frameworks of ADTA were found experimentally after being predicted by CSP calculations. Then, the crystallisation of five molecular analogues of TMA, that had comparable 3-fold symmetry and three molecules that each contained four carboxylic acids were explored.The results presented in chapters 2 and 3 indicated that 2-D HOFs with weak interlayer interactions are metastable, which led to the HOFs densifying during crystal activation or with time. In chapter 4, 5',5''''-(anthracene-9,10-diyl) bis (([1,1'3',1''-terphenyl]-4,4''-dicarboxylic acid)) (ABTPA), which has four carboxylic acid groups and also contains an out-of-plane π-conjugated anthracene core molecule was investigated. ABTPA formed a 2-D HOF structure, which then transformed during a solvent exchange procedure. The activated crystals were characterised by 3-D ED and had robust dynamic porosity (SABET = 1183 m2 g -1 ). CSP was used to understand the underlying energetics behind the structural transformation.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2023

Mode of access: World Wide Web

ISBN: 9798544212911Subjects--Topical Terms:

922327
Acids.
Index Terms--Genre/Form:

542853
Electronic books.

Integrating New Techniques to Accelerate the Discovery of Hydrogen-Bonded Organic Frameworks.
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502 $a Thesis (Ph.D.)--The University of Liverpool (United Kingdom), 2021.
504 $a Includes bibliographical references
520 $a Organic molecules tend to crystallise as densely packed nonporous structures to maximise the intermolecular interactions. However, sometimes molecular crystals can crystallise to form porous structures with channels. Finding crystals with pores that are stable remains a significant challenge and is often a time-consuming process. The primary aim of this thesis was to accelerate the design, discovery, and characterisation of porous hydrogen-bonded organic frameworks (HOFs) by integrating high throughput (HT) screening, crystal structure prediction (CSP), and three-dimensional electron diffractions (3-D ED) into their discovery.Firstly, a HT crystallisation workflow was developed and combined with CSP calculations to search for porous predicted crystal structures of two well-studied molecules, trimesic acid (TMA) and adamantane-1,3,5,7-tetracarboxylic acid (ADTA). Using the HT crystallisation workflow, a new porous polymorph of TMA, δ-TMA, which remained 'hidden' for half a century, and three new solvent-stabilised diamondoid frameworks of ADTA were found experimentally after being predicted by CSP calculations. Then, the crystallisation of five molecular analogues of TMA, that had comparable 3-fold symmetry and three molecules that each contained four carboxylic acids were explored.The results presented in chapters 2 and 3 indicated that 2-D HOFs with weak interlayer interactions are metastable, which led to the HOFs densifying during crystal activation or with time. In chapter 4, 5',5''''-(anthracene-9,10-diyl) bis (([1,1'3',1''-terphenyl]-4,4''-dicarboxylic acid)) (ABTPA), which has four carboxylic acid groups and also contains an out-of-plane π-conjugated anthracene core molecule was investigated. ABTPA formed a 2-D HOF structure, which then transformed during a solvent exchange procedure. The activated crystals were characterised by 3-D ED and had robust dynamic porosity (SABET = 1183 m2 g -1 ). CSP was used to understand the underlying energetics behind the structural transformation.
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538 $a Mode of access: World Wide Web
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650 4 $a Hydrocarbons. $3 697428
650 4 $a Network topologies. $3 3689896
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650 4 $a Perfluorocarbons. $3 3693747
650 4 $a Single crystals. $3 3681642
650 4 $a Nuclear magnetic resonance--NMR. $3 3560258
650 4 $a Equilibrium. $3 668417
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650 4 $a Nanomaterials. $3 3558221
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650 4 $a Gases. $3 559387
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