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Dissertations / Theses on the topic 'Halogen bonding'

Author: Grafiati

Published: 4 June 2021

Last updated: 26 July 2025

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1

Arman, Hadi D. "Strategies for expanding the halogen bonding periodic table and designing complementary halogen/hydrogen bonding synthons." Connect to this title online, 2008. http://etd.lib.clemson.edu/documents/1219848304/.

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2

Hogan, Simon William Leslie. "The role of halogen bonding in biomolecules." Thesis, University of St Andrews, 2018. http://hdl.handle.net/10023/13840.

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This study concerns halogen bonding between small molecules. Except where otherwise stated herein this investigation was performed exclusively using the M06-2X density functional, in conjunction with the 6-31+G* basis set except for iodine and astatine which were treated using the aug-cc-pVDZ-PP basis set with relativistic pseudopotentials. All calculations were performed in the gas phase. The counterpoise procedure was employed for all full geometry optimisations. Statistical analysis of the Cambridge Structural Database, wherein the frequency of structures as a function of halogen bond angle

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3

Dominelli, Whiteley Nicholas. "Hydrogen-bonding and halogen-arene interactions." Thesis, University of Edinburgh, 2017. http://hdl.handle.net/1842/28824.

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Non-covalent interactions are fundamental to molecular recognition processes that underpin the structure and function of chemical and biological systems. Their study is often difficult due to the interplay of multiple interactions and solvent effects common in complex systems. Herein, chapter one provides some general background on the area before presenting a literature review of key, contemporary developments on the use of folding molecules for the quantification of non-covalent interactions. Chapter two investigates the magnitude and extent of energetic cooperativity in H-bond chains. Utili

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4

Cornes, Stuart. "Halogen bonding, hydrogen bonding and Lewis acidic receptors for anion recognition." Thesis, University of Oxford, 2016. https://ora.ox.ac.uk/objects/uuid:0725f9c4-ff44-4158-b94e-9bcaf0fa3b4d.

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This thesis describes the preparation of acyclic, macrocyclic and interlocked receptors for the recognition of anions in competitive organic and aqueous solvent media. Chapter One introduces the field of anion supramolecular chemistry, with a particular focus on the non-covalent interactions used for anion recognition and the synthesis of mechanically interlocked molecules. Chapter Two discusses the preparation of halogen bonding and hydrogen bonding acyclic and interlocked pyridinium-based receptors. Investigations into their anion selectivity trends are undertaken using 1H NMR titration expe

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5

RUSSO, ROSARIO. "HALOGEN BONDING: A DFT AND VB INVESTIGATION." Doctoral thesis, Università degli Studi di Milano, 2020. http://hdl.handle.net/2434/699819.

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During my Ph.D. I focused my attention on the study of properties of the halogen bonding from a computational point of view. Due to the growing attention towards this kind of interaction, it is important to have some computational and theoretical models able to explain and reproduce its features. Halogen bonding, indeed, has been demonstrated to be a powerful tool due to the large number of applications in different fields, ranging from biological macromolecules to supramolecular chemistry (such as assemblies with nonlinear optical properties), from nanomaterials and crystal engineering (like

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6

Robinson, Sean W. "Interlocked halogen bonding host systems for anion recognition." Thesis, University of Oxford, 2016. https://ora.ox.ac.uk/objects/uuid:9cc6c40c-3df7-4f23-b905-c4f164a57707.

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This thesis describes the synthesis and anion recognition properties of acyclic and mechanically interlocked anion receptors containing either the 3,5-bis-iodotriazole pyridinium or pyridine-N-oxide motifs. Chapter One introduces the field of supramolecular chemistry, highlighting areas of particular relevance to this thesis, viz. anion coordination, recognition, templation, halogen bonding and synthesis of interlocked structural frameworks. Chapter Two describes the synthesis of acyclic, [2]catenane and water-soluble [2]rotaxane anion receptors containing the novel 3,5-bis-iodotriazole pyridi

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7

Perera, Manomi Dharshika. "Hydrogen and halogen bonding in co-crystallization: from fundamentals to applications." Diss., Kansas State University, 2017. http://hdl.handle.net/2097/36209.

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Doctor of Philosophy<br>Department of Chemistry<br>Christer B. Aakeroy<br>The impact of the molecular electrostatic potential values (MEPs) in halogen and hydrogen bond interactions were explored using two acceptors with multiple acceptor sites with twelve hydrogen-bond donors, five halogen bond donors and four mixed halogen and hydrogen bond donors. The results suggested if the difference between the two acceptor sites is above 38 kJ/mol both hydrogen and halogen bond donors prefer the acceptor site with the highest MEP value and this selectivity was lost if the difference is below 26 kJ/mol.

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8

Thangavadivale, Vargini. "The application of nickel complexes to halogen bonding and hydrofluoroarylation." Thesis, University of York, 2015. http://etheses.whiterose.ac.uk/10781/.

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The N-heterocyclic carbene complex, (1,5-hexadiene)Ni(IPr) (IPr = 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-2H-imidazol-2-ylidene) was found to catalyse the hydrofluoroarylation reaction of alkynes at lower temperatures and more cleanly compared to the Ni(PR3)2 (R =Cyp and Cy) catalysts reported in the literature. Kinetic studies of the hydrofluoroarylation reaction using the above catalyst was carried out to obtain more information of the mechanism, which is addressed in chapters 2 and 3. The reaction followed in-situ by 1H-NMR spectroscopy using 4,4-dimethylpentyne and C6F5H as the substrat

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9

Ormond-Prout, Johnathan. "An investigation into halogen bonding interactions in metal containing systems." Thesis, University of Sheffield, 2013. http://etheses.whiterose.ac.uk/4469/.

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10

Mullaney, Benjamin R. "Halogen bonding interlocked host systems for recognition and sensing of anions." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:e3d75598-d025-4c69-aad3-9740c428a9b5.

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This thesis describes the synthesis of halogen bonding receptors for integration within interlocked anion host systems. Chapter 1 introduces the field of supramolecular chemistry, with a particular focus on anion recognition and sensing, halogen bonding, and the synthesis of mechanically interlocked structures. Chapter 2 describes the preparation and anion binding properties of carbazole-based receptor molecules. A systematic anion binding study on a series of halogen- and hydrogen-bonding 3,6-bis-triazolium carbazole acyclic receptors is described initially, followed by the development of a h

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11

Lim, Jason Yuan Chong. "Halogen and chalcogen bonding host molecules for anion recognition and sensing." Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:e1eb91e7-d635-40a9-aea5-6bbf9bedb56b.

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This thesis describes the preparation and study of acyclic, macrocyclic and mechanicallyinterlocked host molecules (MIMs) exploiting halogen and chalcogen bonding interactions for anion recognition and sensing. <b>Chapter 1</b> introduces the field of anion supramolecular chemistry and interlocked structures, with emphasis on halogen and chalcogen bonding receptors, as well as their applications in catalysis, molecular recognition and nanotechnology. <b>Chapter 2</b> explores the methodology development and synthesis of novel neutral and cationic macrocyclic and interlocked host molecules cont

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12

Simon, Sarah June Charlene. "Interfacial halogen bonding boosts the photovoltage of the dye-sensitized solar cell." Thesis, University of British Columbia, 2016. http://hdl.handle.net/2429/58911.

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A series of donor-bridge-acceptor (D-π-A) compounds, differing only by the identity of two halogen atoms substituted on the triphenylamine (TPA, donor), were synthesized and characterized for insight into the regeneration reactions within dye-sensitized solar cells (DSSCs) [Dye-X⁺/TiO₂(e-) + I− → Dye-X/TiO₂ + I₂•−]. The structures of each series conformed to a molecular scaffold bearing a TPA donor, thiophene spacer, and acrylic acid unit as the anchoring group. In Chapter 2, each Dye-X (X = F, Cl, Br, and I) was immobilized on a TiO₂ surface to investigate how the halogen substituents affect

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13

FRANCHINI, DAVIDE. "INVESTIGATION OF HALOGEN BONDING BY EXPERIMENTAL CHARGE DENSITY STUDIES AND THEORETICAL METHODS." Doctoral thesis, Università degli Studi di Milano, 2019. http://hdl.handle.net/2434/615439.

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In this thesis the results obtained during the three years of doctorate (2015-2018) will be illustrated. Although several different computational and crystallographic techniques have been exploited throughout my research activity, almost all projects were linked by a common thread: halogen bond (XB), a non-covalent interaction the nature of which will be briefly illustrated in the introduction section of the thesis together with a brief description of the state of art of the research on this interaction. Among XB project present in my PhD thesis, it is worth mentioning the presence of an exper

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14

Gilday, Lydia C. "Halogen- and hydrogen-bonding cyclic and interlocked hosts for anion recognition and sensing." Thesis, University of Oxford, 2013. https://ora.ox.ac.uk/objects/uuid:075af52f-996c-4092-80fc-da3d6ec97295.

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This thesis describes the synthesis of macrocyclic and interlocked receptors which exploit halogen- and hydrogen-bonding intermolecular interactions for anion recognition. <strong>Chapter One</strong> introduces the field of supramolecular chemistry, with particular focus on applications of hostâguest chemistry to anion coordination and anion templation in the construction of mechanically interlocked molecules. <strong>Chapter Two</strong> details the synthesis of a series of cyclic and cage-like porphyrin-based receptors which bind anions through halogen- and hydrogen-bonding interactions.

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15

Vulpe, Elena. "Molecular tectonics based on fluorinated porphyrins." Thesis, Strasbourg, 2015. http://www.theses.fr/2015STRAF048/document.

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Les travaux décrits dans ce manuscrit utilisent les principes de la tectonique moléculaire pour générer des polymères de coordination hautement fluorés et /ou chiraux pour une application potentielle en séparation chirale. La synthèse de 13 porphyrines de type A2B2 substituées en position méso par deux pyridines et par deux chaines fluorées et/ou alkyles a été mise au point. Des réseaux de coordination ont été obtenus en présence de Zn(II) et de Cd(II) et caractérisés par diffraction des RX sur monocristal (DRX). Une analyse systématique des interactions supramoléculaires et notamment de inter

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16

Szell, Patrick. "The Halogen Bond: X-Ray Crystallography and Multinuclear Magnetic Resonance Investigation." Thesis, Université d'Ottawa / University of Ottawa, 2019. http://hdl.handle.net/10393/39233.

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The halogen bond has recently risen in prominence as a non-covalent interaction for use in supramolecular chemistry, allowing for the rational design of materials, pharmaceuticals, and functional molecules. The occurrence of the σ-hole opposite to the C-X covalent bond (X = F, Cl, Br, I) renders the halogen bond a highly directional and tuneable interaction, offering desirable features to crystal engineers. The halogen bond can be divided into its two components: the halogen bond donor bearing the halogen atom, and the electron-rich halogen bond acceptor. In this thesis, we investigate the

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17

Carreras, Vinent Lucas. "Supramolecular Catalysis: Halogen Bonding and Regulation Strategies Applied to Hydroboration and C-H Functionalization Reactions." Doctoral thesis, Universitat Rovira i Virgili, 2019. http://hdl.handle.net/10803/667659.

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S'han descrit els primers complexes supramoleculars de tipus bisfosfina-rodi(I) assemblats per enllaç d’halogen i s’han aplicat a l’hidroboració d’alquins terminals. Els complexes de rodi preparats han conduït eficientment a vinilboronats, tot mostrant un increment en la selectivitat cap als isòmers ramificats. A més, es va estudiar la influència d’enllaç d’halogen sobre diferents precursors de rodi(I). En alguns casos, es va observar un procés d’addició oxidativa de l’enllaç C–I al centre de rodi(I) mediat per enllaç d’halogen, formant selectivament complexes de rodi(III) ciclometal·lats. Fin

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18

Hess, Alexander Edward. "Halogen and hydrogen bonding host structures for anion recognition and ternary complexes for modulating luminescent output." Thesis, University of Oxford, 2016. https://ora.ox.ac.uk/objects/uuid:d93bf9e5-41b7-499b-8e69-4cd6b2978294.

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This thesis describes the synthesis and anion recognition properties of a series of halogen and hydrogen bonding acyclic and interlocked host receptors and the use of the inclusion supramolecular chemistry of cucurbit[n]uril derivatives in switchable luminescent output. Chapter 1 introduces the field of anion supramolecular chemistry and the properties of cucurbit[n]uril macrocycles which pertain to the research detailed in subsequent chapters. Chapter 2 describes the synthesis and anion recognition properties of a new class of chelating, halogen and hydrogen bonding host molecules. The haloge

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19

Mason, Kyle. "Stepwise Solvation of Organic Radical Cations by Ionic Hydrogen and Halogen Bonding in the Gas Phase." VCU Scholars Compass, 2019. https://scholarscompass.vcu.edu/etd/6024.

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The ability to characterize the interactions between ions and solvent molecules plays a critical role in understanding fundamental aspects of thermodynamics in solution chemistry. These interactions are often difficult if not impossible to observe in solution due to the number of solvent molecules far exceeding that of the ions. However, this challenge can be circumvented in the gas phase which enables the isolation and study of reactions between a single ion and single solvent molecule. Within the field of ion-molecule chemistry are two sub-categories of interactions known as ionic hydrogen b

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20

Signorelli, Michael D. "A comparison of bond strength between an orthodontic adhesive resin cured with halogen light or plasma arc light an in vitro and in vivo study /." Morgantown, W. Va. : [West Virginia University Libraries], 2003. http://etd.wvu.edu/templates/showETD.cfm?recnum=2815.

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Thesis (M.S.)--West Virginia University, 2003.<br>Title from document title page. Document formatted into pages; contains viii, 107 p. : ill. (some col.). Vita. Includes abstract. Includes bibliographical references (p. 66-71).

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Langton, Matthew J. "Interlocked host structures for anion recognition and sensing in aqueous solutions." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:11bd6ac1-f340-47af-9081-5598c0036861.

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This thesis describes the synthesis of interlocked anion host systems which exploit hydrogen bonding, halogen bonding, and lanthanide-coordination for anion recognition and sensing in aqueous solution. Chapter 1 introduces the field of anion supramolecular chemistry, with particular focus on areas of particular relevance to this thesis, namely anion recognition and sensing, anion templation and the synthesis of interlocked structures. Chapter 2 describes the synthesis of hydrogen bonding rotaxane and catenane hosts for recognising and sensing oxoanions in aqueous solvent media. The novel use o

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22

Yang, Jian. "Nouveaux développements de la chimie des proazaphosphatranes : de l’organocatalyse à la liaison halogène." Thesis, Ecole centrale de Marseille, 2018. http://www.theses.fr/2018ECDM0006/document.

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Au cours de ces travaux de thèse, nous avons exploré de nouvelles applications des proazaphosphatranes et de leurs dérivés, en particulier leur confinement dans une cage moléculaire. Dans la première partie, une bibliographie présente la littérature concernant (i) la découverte et les applications de proazaphosphatranes, (ii) les catalyseurs confinés dans des cages covalentes et (iii) la liaison halogène - une interaction non covalente émergente-. Par la suite, l’utilisation de proazaphosphatranes comme organocatalyseur très efficace pour la réaction de Strecker est décrit. Ensuite, un système

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23

König, Jonas Jakob [Verfasser]. "Weak Interactions in Organocatalysis– Investigations on the Applicability of London Dispersion and Halogen Bonding / Jonas Jakob König." München : Verlag Dr. Hut, 2020. http://d-nb.info/121947567X/34.

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24

Chopade, Prashant D. "From supramolecular selectivity to nanocapsules." Diss., Kansas State University, 2012. http://hdl.handle.net/2097/13529.

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Doctor of Philosophy<br>Department of Chemistry<br>Christer B. Aakeroy<br>A family of three 2-aminopyrazine derivatives were prepared and co-crystallized with thirty carboxylic acids. Our theoretical charge calculations and experimental results from 90 reactions demonstrated that decreasing the charge on the hydrogen-bond acceptor sites results in a decrease of the supramolecular yield (the frequency of occurrence of the desired outcome). However, synthon crossover (undesired connectivity) was observed 7/12 times and was unavoidable due to competitive binding sites present in the N-heterocycli

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25

Tepper, Ronny [Verfasser], Ulrich Sigmar [Gutachter] Schubert, Benjamin [Gutachter] Dietzek, and Carsten [Gutachter] Schmuck. "Anion receptors based on hydrogen and halogen bonding / Ronny Tepper ; Gutachter: Ulrich Sigmar Schubert, Benjamin Dietzek, Carsten Schmuck." Jena : Friedrich-Schiller-Universität Jena, 2018. http://d-nb.info/1172206759/34.

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Attrell, Robert J. "A Solid-State 35Cl and 81Br NMR and Computational Study of Chlorine and Bromine Electric Field Gradient and Chemical Shift Tensors in Haloanilinium Halides." Thesis, Université d'Ottawa / University of Ottawa, 2012. http://hdl.handle.net/10393/20546.

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The results of a systematic 35Cl, 81Br, and 127I SSNMR spectroscopic study of a series of halogen-substituted anilinium halide salts are presented. Solid-state NMR of these nuclides, bromine-/81 and iodine-127 in particular, is not well established. Twenty-one compounds thought to exhibit halogen bonding were prepared based on modified literature procedures, and two crystal structures were solved. Experiments show that collection of SSNMR spectra of the anions is feasible, though ultrahigh magnetic fields (21.1 T) and variable offset data acquisition were found to be essential. Electric fi

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Yang, Jian. "Nouveaux développements de la chimie des proazaphosphatranes : de l’organocatalyse à la liaison halogène." Electronic Thesis or Diss., Ecole centrale de Marseille, 2018. http://www.theses.fr/2018ECDM0006.

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Au cours de ces travaux de thèse, nous avons exploré de nouvelles applications des proazaphosphatranes et de leurs dérivés, en particulier leur confinement dans une cage moléculaire. Dans la première partie, une bibliographie présente la littérature concernant (i) la découverte et les applications de proazaphosphatranes, (ii) les catalyseurs confinés dans des cages covalentes et (iii) la liaison halogène - une interaction non covalente émergente-. Par la suite, l’utilisation de proazaphosphatranes comme organocatalyseur très efficace pour la réaction de Strecker est décrit. Ensuite, un système

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28

Reyes, Zuluaga Andres. "Modulation and tuning of spin crossover by encapsulation of metal complexes within halogen-bonded architectures." Thesis, Queensland University of Technology, 2022. https://eprints.qut.edu.au/235893/1/Andres%2BReyes%2BZuluaga%2BThesis%283%29.pdf.

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This project aimed to establish a way to modulate the supramolecular chemistry and spin crossover properties of metal complexes through the use of anionic supramolecular networks. This research employed crystal engineering to effectively combine several molecular building blocks within the same crystalline material. The arrangement of these components within these crystalline materials and their associated magnetic properties were regulated through the use of a variety of different molecular components, resulting in the development of a variety of novel co-crystals, with potential applications

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Pandullo, Marco. "Metallosupramolecular polyhedra for inclusion in multicomponent co-crystals." Thesis, Queensland University of Technology, 2022. https://eprints.qut.edu.au/232691/1/Marco_Pandullo_Thesis.pdf.

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This project investigated the effects of co-crystallisation on hierarchical assembly and solid-state stability of metallosupramolecular cages of Fe(II), Co(II) and Co(III). The prospects for encapsulating and/or connecting the metallosupramolecular cages with halogen bonded intermolecular networks were explored. A wide range of analyses were performed, both in solution and in the solid state, to assess the chemical and structural diversity resulting from the inclusion of halogen bonding components within crystals of these novel metal complexes.

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Viger-Gravel, Jasmine. "Characterization of Halogen Bonds with Multinuclear Magnetic Resonance in the Solid-State, X-ray Crystallography, and Quantum Chemical Calculations." Thesis, Université d'Ottawa / University of Ottawa, 2015. http://hdl.handle.net/10393/32851.

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Solid-state nuclear magnetic resonance (SSNMR) has proven to be a useful tool in the characterization of non-covalent interactions such as hydrogen bonding and cation-π interactions. In recent years, the scientific community has manifested a renewed interest towards an important class of non-covalent interaction, halogen bonding (XB), as it has applications in various fields such as crystal engineering and biological processes. This dissertation demonstrates that NMR parameters measured in the solid state are sensitive to changes in electronic structure, which are caused by halogen bonds.

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Wang, Kunlun. "Design and Synthesis of Novel Liquid Crystals and Organic Semiconductors." Kent State University / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=kent1492881173762306.

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Brezgunova, Mariya. "Analyse de la densité de charge et des propriétés topologiques des interactions intermoléculaires faibles - liaisons halogène et chalcogène - et leur comparaison avec des liaisons hydrogène." Thesis, Université de Lorraine, 2013. http://www.theses.fr/2013LORR0012/document.

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La compréhension et le contrôle des interactions intermoléculaires est d'une importance fondamentale dans les domaines de la reconnaissance moléculaire et de l'ingénierie cristalline, ainsi que dans les systèmes biologiques. Parmi les contacts faibles les plus fréquents qui lient les molécules dans les solides organiques nous trouvons la liaison halogène, la liaison chalcogène, et la liaison hydrogène faible. Dans cette thèse, des études expérimentales et théoriques de densité de charge rhô(r) basées sur la méthodologie QTAIM ont été effectuées pour l'analyse des liaisons halogènes et chalcogè

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Andree, Stefan Nirasher Lorenszo. "From supramolecular chemistry to crystal engineering using hydrogen- and halogen bonds." Diss., 2018. http://hdl.handle.net/2097/38862.

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Doctor of Philosophy<br>Department of Chemistry<br>Christer B. Aakeroy<br>A methodology for estimating hydrogen-bond preferences and binding affinities in solution, based on molecular electrostatic potential surfaces (MEPS), is presented using tritopic hydrogen bond acceptor and a series of aromatic carboxylic acids. The plot of calculated MEPS values against experimentally determined binding constants produces a goodness-of-fit of over 0.93 and a similar positive correlation is obtained between MEPS values and binding enthalpies. A series of tritopic N-heterocyclic compounds were synthesiz

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Salsberg, Lee Jordan. "Halogen bonding: An investigation of solvent and substituent effects in solution." 2009. http://link.library.utoronto.ca/eir/EIRdetail.cfm?Resources__ID=968277&T=F.

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McClary, Corey. "Exploring Noncovalent and Reversible Covalent Interactions as Tools for Developing New Reactions." Thesis, 2014. http://hdl.handle.net/1807/44122.

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Noncovalent and reversible covalent interactions have long been exploited in catalysis and supramolecular chemistry. Examples of such noncovalent interactions include hydrogen bonding, halogen bonding and CH-π and π-π interactions. Reversible covalent interactions that have been employed towards these ends comprise the formation of imines, acetals, ketals and boronate esters. This thesis describes the investigation of various noncovalent and reversible covalent interactions, and their possible applications in catalysis and novel reaction development. Chapter 1 describes the investigation of an

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Sarwar, Md Golam. "Thermodynamic Studies of Halogen Bonding in Solution and Application to Anion Recognition." Thesis, 2012. http://hdl.handle.net/1807/34876.

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Halogen bonding (XB), the interaction between electron deficient halogen compounds and electron donors, is an established non-covalent interaction in the solid and gaseous phases. Understanding of XB in the solution phase is limited. This thesis describes experimental studies of XB interactions in solution, and the application of XB interactions in anion recognition. Chapter 1 is a brief review of current understanding of XB interaction: theoretical models, studies of XB in solid and gaseous phases and examples in biological systems are discussed. At the end of this chapter, halogen bonding in

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Henriques, Bernardo Miguel Vagarinho. "Targeting proteins with halogenated drugs: new strategies to probe halogen-bonding hotspots." Master's thesis, 2020. http://hdl.handle.net/10451/47979.

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Tese de mestrado, Química (Química) Universidade de Lisboa, Faculdade de Ciências, 2020<br>The incorporation of halogens (X) in drug molecules is a common strategy used to enhance drug ADME (absorption, distribution, metabolism, and excretion) properties, often leading to increased potency. In addition to that, halogen atoms are usually perceived as a negatively-charged species, only capable of interacting with electrophiles (E), for instance, through hydrogen bonds. However, when an halogen atom is covalently-bound (R–X, X = Cl, Br, I), its electron density is anisotropically distributed, pos

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Pavan, S. "Unravelling the Nature of Halogen and Chalcogen Intermolecular Interactions by Charge Density Analysis." Thesis, 2015. https://etd.iisc.ac.in/handle/2005/3868.

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The thesis entitled “Unravelling the Nature of Halogen and Chalcogen Intermolecular Interactions by Charge Density Analysis" consists of five chapters. A basic introductory section describes the topics relevant to the work and the methods and techniques utilized. The main focus of the present work is to characterize the interaction patterns devoid of strong classical hydrogen bonds. The case studies include halogen bonds and hydrogen bonds involving bromine (as a halogen bond donor and hydrogen bond acceptor), intermolecular chalcogen bond formation involving sulphur, type I Br Br contacts, ty

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Pavan, S. "Unravelling the Nature of Halogen and Chalcogen Intermolecular Interactions by Charge Density Analysis." Thesis, 2015. http://etd.iisc.ernet.in/2005/3868.

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The thesis entitled “Unravelling the Nature of Halogen and Chalcogen Intermolecular Interactions by Charge Density Analysis" consists of five chapters. A basic introductory section describes the topics relevant to the work and the methods and techniques utilized. The main focus of the present work is to characterize the interaction patterns devoid of strong classical hydrogen bonds. The case studies include halogen bonds and hydrogen bonds involving bromine (as a halogen bond donor and hydrogen bond acceptor), intermolecular chalcogen bond formation involving sulphur, type I Br Br contacts, ty

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40

Mondal, Santanu. "Halogen Bonding in the Structure and Biomimetic Dehalogenation of Thyroid Hormones and Halogenated Nucleosides." Thesis, 2016. http://etd.iisc.ac.in/handle/2005/3726.

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Thyroid hormones, which are secreted by the thyroid gland, are one of the most important halogenated compounds in the body. Thyroid hormones control almost every processes in the body including growth, body temperature, protein synthesis, carbohydrate and fat metabolism, heart rate, and cardiovascular, renal and brain function. Thyroid gland secretes L-thyroxine or 3,3',5,5'-tetraiodothyronine (T4) as a prohormone. While the biologically active hormone 3,3',5-triiodothyronine (T3) is produced by selective phenolic ring deiodination of T4, selective tyrosyl ring deiodination of T4 produces a bi

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Mondal, Santanu. "Halogen Bonding in the Structure and Biomimetic Dehalogenation of Thyroid Hormones and Halogenated Nucleosides." Thesis, 2016. http://etd.iisc.ernet.in/2005/3726.

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Thyroid hormones, which are secreted by the thyroid gland, are one of the most important halogenated compounds in the body. Thyroid hormones control almost every processes in the body including growth, body temperature, protein synthesis, carbohydrate and fat metabolism, heart rate, and cardiovascular, renal and brain function. Thyroid gland secretes L-thyroxine or 3,3',5,5'-tetraiodothyronine (T4) as a prohormone. While the biologically active hormone 3,3',5-triiodothyronine (T3) is produced by selective phenolic ring deiodination of T4, selective tyrosyl ring deiodination of T4 produces a bi

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Gamekkanda, Gamaethige Janaka Chaminda. "Hydrogen- and halogen-bond driven supramolecular architectures from small molecules to cavitands, and applications in energetic materials." Diss., 2018. http://hdl.handle.net/2097/39133.

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Doctor of Philosophy<br>Department of Chemistry<br>Christer B. Aakeröy<br>A family of six β-diketone based ligands capable of simultaneously acting as halogen-bond (XB) donors (each of para and meta substituted chloro, bromo and iodo functionalities) and chelating ligands was synthesized. Four ligands were characterized by X-ray diffraction to identify the structural behavior of the ligand itself. The free ligands bearing bromine and iodine show XB interactions (C-X···O) whereas the ligand containing chlorine did not show XB interactions. The corresponding Cu(II) complexes for ligands were als

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Sandhu, Bhupinder Kaur. "Exploring and anticipating supramolecular synthons: from fundamental science to practical applications." Diss., 2018. http://hdl.handle.net/2097/39113.

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Doctor of Philosophy<br>Department of Chemistry<br>Christer B. Aakeröy<br>Four different methods; molecular electrostatic potentials (MEPs), hydrogen-bond energies (HBE), hydrogen-bond propensities (HBP) and hydrogen-bond coordination (HBC) were used for mapping out the structural landscape of twelve pyrazole and twelve thiazole based molecules. In seven out of eight crystal structures obtained in pyrazoles, a combination of HBE and HBP predicted the experimentally observed synthons correctly. In all eight crystal structures obtained in thiazoles, the synthons were predicted correctly using al

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Chiang, Hsiao-wei, and 蔣曉薇. "Stabilization of Lone Pairs Electron in H-bonding of DNA Base Pairs and Halogen-Substituted Methanes." Thesis, 2009. http://ndltd.ncl.edu.tw/handle/84931563548748505766.

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碩士<br>國立成功大學<br>化學系專班<br>97<br>Six possible conformations of Xanthine dimers (X2) has been found by density functional theory (DFT) studies. The relative stabilities of the six X2 dimers are determined by the magnitudes of hyperconjugative delocalization energies, which have been obtained by the natural bond orbital (NBO) calculations. The dimers’s stabilities are dominated by the ability to stabilize the lone-pair electrons on the carbonyl oxygen, via hyperconjugative delocalization from the oxygen’s lone-pair to the NH antibonding orbital, n��*NH. The rehybridization of the N-atom can be v

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Aiswarya, Lakshmi P. "Rotational Specroscopic And Theoretical Investigations Of Non-conventional Hydrogen Bonds." Thesis, 2011. https://etd.iisc.ac.in/handle/2005/2405.

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The nature of interactions within a molecule, i.e. chemical bonding, is well understood today. However, our understanding about intermolecular interactions, which has great relevance in nature, is still evolving. Historically there are two types of intermolecular interactions, van der Waals interaction and hydrogen bonding. However, there has been an upsurge of interest in the halogen bonding and lithium bonding during the last decade. The main emphasis of our research is to understand these interactions in detail, in particular non-conventional hydrogen bond acceptors. In this work, weakly bo

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Aiswarya, Lakshmi P. "Rotational Specroscopic And Theoretical Investigations Of Non-conventional Hydrogen Bonds." Thesis, 2011. http://etd.iisc.ernet.in/handle/2005/2405.

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The nature of interactions within a molecule, i.e. chemical bonding, is well understood today. However, our understanding about intermolecular interactions, which has great relevance in nature, is still evolving. Historically there are two types of intermolecular interactions, van der Waals interaction and hydrogen bonding. However, there has been an upsurge of interest in the halogen bonding and lithium bonding during the last decade. The main emphasis of our research is to understand these interactions in detail, in particular non-conventional hydrogen bond acceptors. In this work, weakly bo

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"Selective benzylic carbon hydrogen bond activation of toluenes and aromatic carbon halogen bond activation of halobenzenes by rhodium(III) porphyrins." 2006. http://library.cuhk.edu.hk/record=b5892933.

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by Chiu Peng Fai.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2006.<br>Includes bibliographical references (leaves 82-87).<br>Abstracts in English and Chinese.<br>Table of Contents --- p.i<br>Acknowledgements --- p.iv<br>Abbreviations --- p.v<br>Abstract --- p.vi<br>Chapter Chapter 1 --- Introduction<br>Chapter 1.1 --- Definition of Carbon Hydrogen Bond Activation (CHA) by Transition Metal Comple --- p.1 x<br>Chapter 1.2 --- The Importance of Alkane CHA and its Potential Use --- p.1<br>Chapter 1.3 --- Difficulties in Alkane CHA --- p.3<br>Chapter 1.4 --- The Use of Transition

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We, Ming-Te, and 魏明德. "The Analysis of the Halogen-free Adhesive System Used for Bonding Polyimide and Copper Foil in the Flexible Circuit Board." Thesis, 2006. http://ndltd.ncl.edu.tw/handle/81563519837306012755.

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碩士<br>元智大學<br>化學工程與材料科學學系<br>94<br>The effects of the addition of polyphosphate derivatives and various modifiers on the adhesion properties of the adhesive system used in the Flexible Printing Circuit Board are studied. The peeling strength, resin flow, soldering resistance, folding resistance, and environmental durability of the modified adhesive bonding systems are tested by the industrial standard methods. It is obtained that the durability and the adhesion strength prepared from the modified adhesives are improved. The folding resistance of the adhesive system depends on the CTBN amoun

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HSING-FANG, CHIANG, and 江幸芳. "(a)Synthesis, Characterization, Structure and Studies of metal complexes with short Fluoro-ponytailed Bipyridine Ligands Possessing Halogen (Halogen Bonding) (b)Studies of The Non-Covalent Bonds of Flourous Compounds as Electron Acceptor or Donor." Thesis, 2017. http://ndltd.ncl.edu.tw/handle/qsxrh7.

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碩士<br>國立臺北科技大學<br>有機高分子研究所<br>105<br>(a) Our Lab has been started to synthesize polyfluorinated compounds and promoted their recognition considerably. On continuation of our prior studies, I synthesized Bipyridine ligands having terminal Halogen and its palladium / platinum metal complexes in the research to study their structural properties. The reaction of bipyridine ligands with Palladium and Platinum Metals to generate their corresponding Metal complexes. The synthesized ligands and their metal complexes have been characterized using IR, NMR, Single Crystal X-ray diffraction, and Melting

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Shahi, Abhishek. "Microwave Spectroscopic and Theoretical Investigations on Inter/Intra Molecular Bonding." Thesis, 2014. http://etd.iisc.ac.in/handle/2005/3510.

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The importance of weak interactions between molecules to life and all parts of science and engineering is unquestionable and there have been an enormous interest in such interactions. Among all the weak interactions, hydrogen bonding is the most popular and it has enjoyed the most attention of the scientific community. Halogen bonding is gaining more popularity in the recent time, as its importance to biological molecules and crystal engineering has been recognized. In this work, a Pulsed Nozzle Fourier Transform Microwave spectrometer has been used to study the rotational spectra of molecules

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