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

Record Type:	Electronic resources : Monograph/item
Title/Author:	Integrating New Techniques to Accelerate the Discovery of Hydrogen-Bonded Organic Frameworks./
Author:	Cui, Peng.
Description:	1 online resource (256 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 83-03, Section: B.
Contained By:	Dissertations Abstracts International83-03B.
Subject:	Acids. -
Online resource:	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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100 1 $a Cui, Peng. $3 3607380
245 1 0 $a Integrating New Techniques to Accelerate the Discovery of Hydrogen-Bonded Organic Frameworks.
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300 $a 1 online resource (256 pages)
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500 $a Source: Dissertations Abstracts International, Volume: 83-03, Section: B.
500 $a Advisor: Cooper, Andrew I.
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.
533 $a Electronic reproduction. $b Ann Arbor, Mich. : $c ProQuest, $d 2023
538 $a Mode of access: World Wide Web
650 4 $a Acids. $3 922327
650 4 $a Hydrocarbons. $3 697428
650 4 $a Network topologies. $3 3689896
650 4 $a Hydrogen bonds. $3 768332
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
650 4 $a Chemistry. $3 516420
650 4 $a Nanomaterials. $3 3558221
650 4 $a Energy. $3 876794
650 4 $a Porosity. $3 672598
650 4 $a Crystal structure. $3 3561040
650 4 $a Gases. $3 559387
650 4 $a Decades. $3 3562625
650 4 $a Carbon. $3 604057
650 4 $a Solvents. $3 620946
650 4 $a Porous materials. $3 719049
650 4 $a Ligands. $3 686413
650 4 $a Engineering. $3 586835
650 4 $a Chemical bonds. $3 560512
650 4 $a Catalysis. $3 560465
650 4 $a Geometry. $3 517251
650 4 $a Mathematics. $3 515831
650 4 $a Medical imaging. $3 3172799
650 4 $a Research. $3 531893
650 4 $a Experiments. $3 525909
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710 2 $a The University of Liverpool (United Kingdom). $3 1684840
773 0 $t Dissertations Abstracts International $g 83-03B.
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28722984 $z click for full text (PQDT)