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Dissertations / Theses on the topic 'Halogen molecule'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Wilson, Philip John. "Potential energy curves of halogen molecule ion-pair states." Thesis, University of Edinburgh, 1994. http://hdl.handle.net/1842/14689.

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The double resonance ionisation nozzle cooled spectroscopy technique (DRINCS) has been used to extend the existing vibrational constants for some ion-pair states of I<SUB>2</SUB> and IC1. Some new ion-pair states of IC1 have also been observed. Some ion-pair potential energy curves beyond the previously existing RKR potentials have been generated using only the vibrational Dunham coefficients and the known asymptotic behaviour of the Coulombic branch of the potentials of I<SUB>2</SUB>. These potentials have been used to simulate the DRINCS spectra. The lifetime of the f'(v'=0) ion-pair state o

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2

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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3

Salama, Farid. "Etude de la photoexcitation dans l'ultra-violet lointain des halogènes piégés en matrice de gaz rare à basse température et étude de leur ionisation simple et double par impact protonique en phase gazeuse." Paris 6, 1986. http://www.theses.fr/1986PA066213.

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I. Etude des mécanismes de relaxation mis en jeu dans Cl2, Br2, I2 isolés en matrice, après excitation en UV proche ou lointain : émission structurée (transitions vibroniques) pour Cl2en UV proche et transitions électroniques avec interaction Rydberg-Valence en UV lointain; émission dans le visible pour Br2 et I2 quelle que soit l'énergie d'excitation; étude théorique des processus de relaxation. II. Observation d'ions moléculaires simplement ou doublement chargés, formés par échange de charge simple ou double étudié par spectrométrie de translation; analyse des règles de sélection : conservat

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4

Flexen, Alexander C. "Vacuum ultraviolet laser spectroscopy of diatomic halogen and interhalogen molecules." Thesis, University of Edinburgh, 1999. http://hdl.handle.net/1842/13824.

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The Rydberg and ion-pair states of Cl<SUB>2</SUB>, Br<SUB>2</SUB>, I<SUB>2</SUB>, ICl and IBr have been studied using a range of laser-based spectroscopic techniques, in the vacuum-ultraviolet (VUV) energy region. The [2+1] resonance enhanced multiphoton ionization (REMPI) spectrum of Br<SUB>2</SUB> has been re-examined in the region 56 000-86 000 cm<SUP>-1</SUP>. Rydberg series, previously assigned to components of the <I>ns</I> Rydberg states have been reassigned to components of the (<I>n</I>-2)d Rydberg states, for <I>n</I>≥6. The lowest 5s Rydberg state components on each ionic core remai

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5

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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6

Mereshchenko, Andrey S. "ULTRAFAST PHOTOCHEMISTRY OF POLYATOMIC MOLECULES CONTAINING LABILE HALOGEN ATOMS IN SOLUTION." Bowling Green State University / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1369774991.

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7

GONDA, R. DE. "MODELING OF MOLECULAR INTERACTIONS: FROM PROTEIN-PROTEIN TO HALOGEN BOND." Doctoral thesis, Università degli Studi di Milano, 2014. http://hdl.handle.net/2434/244525.

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Part I - Microtubules are polymeric structures formed by the self association of tubulin dimers. They are extremely dinamical structures, that can undergo phases of growing and shrinking, playing a key role during cells proliferation process. Due to its importance for mitosis, tubulin is the target of many anticancer drugs currently in use or under clinical trial. The success of these molecules, however, is limited by the onset of resistant tumor cells during the treatment, so new resistance-proof compounds need to be developed. We analyze the protein-protein interactions betwee

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8

Halonen, Maria. "Monogenic model for autoimmune diseases : molecular basis of autoimmune polyendocrinopathy-candidiasis-ectodermal dystrophy (APECED)." Helsinki : University of Helsinki, 2003. http://ethesis.helsinki.fi/julkaisut/laa/haart/vk/halonen/.

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9

Fedchak, James Anthony. "Collisions of atomic hydrogen with oxygen, sulfur, sodium and halogen anions at low energies." W&M ScholarWorks, 1994. https://scholarworks.wm.edu/etd/1539623856.

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Total electron detachment and charge transfer cross sections, $\sigma\sb{\rm e}$(E) and $\sigma\sb{\rm ct}$(E), have been measured for collisions of the negative ions O$\sp{-}$, S$\sp{-}$, F$\sp{-}$, Cl$\sp{-}$, Br$\sp{-}$, I$\sp{-}$, Na$\sp{-}$, and K$\sp{-}$ with atomic hydrogen for laboratory energies ranging from 2 to 500 eV. For the systems F$\sp{-}$, Cl$\sp{-}$, Br$\sp{-}$, O$\sp{-}$ and S$\sp{-}$ + H, $\sigma\sb{\rm e}$(E) displays no barrier for associative detachment; the results are found to be adequately described by simple curve-crossing models based upon available intermolecular p

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10

Rosano, William Joseph. "Chemiluminescence and laser induced fluorescence of the group IVA and IB elements with halogen molecules /." The Ohio State University, 1985. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487263399026961.

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11

Kerdelhue, Jean-Luc. "The higher paracyclophanes : potential receptors for the molecular recognition of molecular halogens and benzenes." Thesis, University of Nottingham, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.307819.

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12

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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13

Holmes, N. "A spectroscopic study of the interaction of halogen-, nitrogen-, and carbon containing molecules with water-ice." Thesis, University of East Anglia, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.389199.

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14

Welideniya, Dhanushi Thathsara. "Supramolecular chemistry of small molecular fundamentals to drug–receptor applications." Diss., Kansas State University, 2015. http://hdl.handle.net/2097/19106.

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Doctor of Philosophy<br>Department of Chemistry<br>Christer B. Aakeroy<br>A family of bis-pyridine based pharmaceutical active ingredients were synthesized and co-crystallized with four iodoperfluoroalkanes. Thirteen new crystal structures that are driven by I‧‧‧N(py) halogen bonds, are presented and compared with that of their hydrogen-bonded analogues. Halogen bonded co-crystals exhibit two different structural arrangements, as opposed to layered architectures observed in hydrogen bonded co-crystals. In order to explore the effect of aromatic stacking interactions on hydrogen and halogen b

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15

Fang, Chunchang. "Product energy partitioning and collision energy dependence in reactions of copper with halogen molecules and of group IVA elements with oxidizing molecules /." The Ohio State University, 1989. http://rave.ohiolink.edu/etdc/view?acc_num=osu148767164005507.

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16

Li, Yunliang, and 李運良. "Time-resolved resonance Raman and density functional theory investigations of selected isopolyhalomethanes, haloalkyl radicals andpolyhalomethane/halogen atom molecular complexes and their reactions." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2004. http://hub.hku.hk/bib/B31245717.

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17

Zhang, Yiqun. "Stereochemistry of small molecules: Configurational and conformational control." Diss., Virginia Tech, 2007. http://hdl.handle.net/10919/26535.

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Stereochemistry is important aspect of chemistry that customarily includes the study of the relative spatial arrangement of atoms within molecules (static stereochemistry), and the study of the stereochemical requirements and outcomes of chemical reactions (dynamic stereochemistry). These two branches complement each other in modern stereochemistry. Chiral organometallics feature prominently in organic synthesis as reactive intermediates. The possibility of exploring their stereochemistry in synthesis is associated with the configurational stability of the metal-bearing stereogenic center. We

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18

Etchison, Kerry C. "The Pure Rotational Spectra of Diatomics and Halogen-Addition Benzene Measured by Microwave and Radio Frequency Spectrometers." Thesis, University of North Texas, 2010. https://digital.library.unt.edu/ark:/67531/metadc30454/.

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Two aluminum spherical mirrors with radii of 203.2 mm and radii of curvature also of 203.2 mm have been used to construct a tunable Fabry-Perót type resonator operational at frequencies as low as 500 MHz. The resonator has been incorporated into a pulsed nozzle, Fourier transform, Balle-Flygare spectrometer. The spectrometer is of use in recording low J transitions of large asymmetric molecules where the spectra are often greatly simplified compared to higher frequency regions. The resonators use is illustrated by recording the rotational spectra of bromobenzene and iodobenzene. In related exp

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19

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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20

Kawaguchi, Genta. "Systematic Control of the Electronic States in Halogen-Bonded π-d Hybrid Molecular Conductors with Employing Anion Mixing, High Pressure, and Strong Magnetic Field". 京都大学 (Kyoto University), 2016. http://hdl.handle.net/2433/216168.

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21

Warzok, Ulrike [Verfasser]. "From Halogen-Bonded Capsules to Polyoxovanadate Cages: Investigating Structure and Reactivity of Molecular Containers by Mass Spectrometry / Ulrike Warzok." Berlin : Freie Universität Berlin, 2018. http://d-nb.info/1170814344/34.

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22

Widanalage, Dona Tharanga Kumudini Wijethunga. "Hydrogen- and halogen-bond driven co-crystallizations: from fundamental supramolecular chemistry to practical materials science." Diss., Kansas State University, 2015. http://hdl.handle.net/2097/20497.

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Doctor of Philosophy<br>Chemistry<br>Christer B. Aakeroy<br>A series of co-crystallizations between four biimidazole based compounds with nine symmetric aliphatic di-acids and fifteen perfluorinated halogen-bond donors were carried out to determine if a MEPS based ranking can be used to effectively assign selectivity in hydrogen- and halogen-bond interactions. The results suggested that a simple electrostatic view provides a reliable tool for successfully implementing the practical co-crystal synthesis with desired connectivity. MEPS based selectivity guidelines for halogen-bond interactions

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23

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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24

Belinassi, Antonio Ricardo. "Estudo da estrutura, ligação, termoquímica e espectroscopia dos sistemas SeI e 1[H, Se, I]." Universidade de São Paulo, 2017. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-15122017-075556/.

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Novas espécies moleculares HSeI e HISe presentes na superfície de energia potencial (SEP) singleto 1[H, Se, I], como também a molécula diatômica monoiodeto de selênio (SeI), foram investigadas teoricamente em alto nível de teoria, CCSD(T)/CBS e SACASSCF/ MRCI, respectivamente, pela primeira vez na literatura. Todos estados eletrônicos dupletos e quartetos (Λ+S) que se correlacionam com os três primeiros canais de dissociação da molécula SeI, assim como os estados Ω associados, fornecem resultados conáveis para ajudar a entender a falta de dados experimentais de transições eletrônicas

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25

Stolze, Karoline. "Synthese und Charakterisierung niedervalenter Actinoidphosphidtelluride und ternärer Selen-Halogenid-Komplexe des Iridiums." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-202233.

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Metallpniktide und -chalkogenide erfahren zunehmend mehr Aufmerksamkeit in Chemie und Festkörperphysik. Dieses Interesse liegt unter anderem in der ungewöhnlichen Strukturchemie der Verbindungen begründet. In den Pniktogen(Pn)- bzw. Chalkogen(Q)-reichen Verbindungen dieser Systeme ist besonders häufig die Bildung der jeweiligen Oligo- oder Polyanionen bzw. Moleküle zu beobachten. Einerseits können die homoatomaren Pn–Pn- bzw. Q–Q-Bindungen zur Ausbildung niederdimensionaler Strukturmotive mit anisotropen Eigenschaften, wie bspw. Supraleitung und Metall-Halbleiter-Übergänge, führen; andererseit

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26

Vogt, David Sebastian. "Laser-Induced Breakdown Spectroscopy for the Exploration of Mars: Analysis of Molecular Emissions and Spatial Characterization of the Plasma." Doctoral thesis, Humboldt-Universität zu Berlin, 2020. http://dx.doi.org/10.18452/21016.

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Die Arbeit beschäftigt sich mit laser-induzierter Plasmaspektroskopie (LIBS) im Kontext der robotischen Mars-Erkundung. Bei LIBS wird Plasma analysiert, das durch Ablation von Probenmaterial gebildet wird. Die Methode wird seit 2012 von dem Instrument ChemCam des Mars-Rovers Curiosity eingesetzt, um das Gestein und den Boden der Marsoberfläche zu untersuchen. Sie wird auch in der NASA-Mission Mars 2020 und in der chinesischen Mission HX-1 eingesetzt werden, welche im Jahr 2020 zum Mars starten sollen. Zwei Studien dieser Arbeit betrachten Emissionen von Molekülen, die sich im Plasma bilden.

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27

Wójcik, Katarzyna. "The synthesis, structure and reactivity of iron-bismuth complexes : Potential Molecular Precursors for Multiferroic BiFeO3." Doctoral thesis, Universitätsbibliothek Chemnitz, 2010. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-201000715.

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The thesis presented here is focused on the synthesis of iron-bismuth alkoxides and siloxides as precursors for multiferroic BiFeO<sub>3</sub> systems. Spectrum of novel cyclopentadienyl substituted iron-bismuth complexes of the general type [{Cp<sup>y</sup>(CO)<sub>2</sub>Fe}BiX<sub>2</sub>], as potential precursors for cyclopentadienyl iron-bismuth alkoxides or siloxides [{Cp<sup>y</sup>(CO)<sub>2</sub>Fe}Bi(OR)<sub>2</sub>] (R-O<sup>t</sup>Bu, OSiMe<sub>2</sub><sup>t</sup>Bu), were obtained and characterised. The use of wide range of cyclopentadienyl rings in the iron carbonyl compounds all

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28

Guo, Wenbin. "Nouveaux composés à conversion de spin et polymorphisme pour une approche multi-échelle vers les hautes T(LIESST)." Thesis, Bordeaux, 2021. http://www.theses.fr/2021BORD0015.

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L'effet LIESST (Light-Induced Excited Spin-State Trapping) apparaît comme l'un des phénomènes les plus prometteurs et les plus excitants pour les dispositifs applicatifs basés sur les complexes à transition de spin (TS). Cependant, la compréhension fondamentale du LIESST doit encore être approfondie avant toute conception rationnelle. Par exemple, il est encore très difficile d'établir les relations structure-propriétés, bien que cette approche soit cruciale pour découvrir des matériaux à TS ayant une température de relaxation T(LIESST) élevée. L'objectif de ce travail est donc de comprendre c

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29

Ibrahim, Mahmoud Arafat Abd el-hamid. "Developments and applications in computer-aided drug discovery." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/developments-and-applications-in-computeraided-drug-discovery(eb57dde8-6190-4ea6-8fa8-219693788daf).html.

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Noncovalent interactions are of great importance in studies on crystal design and drug discovery. One such noncovalent interaction, halogen bonding, is present between a covalently bound halogen atom and a Lewis base. A halogen bond is a directional interaction caused by the anisotropic distribution of charge on a halogen atom X covalently bound to A, which in turn forms a positive region called σ-hole on the A–X axis. Utilization of halogen bonds in lead optimization have been rarely considered in drug discovery until recently and yet more than 50% of the drug candidates are halogenated. To d

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30

Blom, Elisabeth. "Development of 18F- and 68Ga-Labelled Tracers : Design Perspectives and the Search for Faster Synthesis." Doctoral thesis, Uppsala universitet, Institutionen för biokemi och organisk kemi, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-108629.

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This thesis deals with the design of 18F- and 68Ga-labelled positron emission tomography (PET) tracers and the development of technologies that enable faster and simpler preparation with high specific radioactivity. Techniques like microwave heating and reducing the concentrations of the precursor were investigated with this perspective. A few applications were explored using molecular design perspectives. A nucleophilic 18F-labelling strategy using perfluoro-containing leaving groups was explored. We observed that [18F]fluoride was interacting with the perfluoro alkyl chains of the substrate,

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31

Shinada, Nicolas. "Détection, caractérisation et comparaison des interactions protéine - ligand." Thesis, Sorbonne Paris Cité, 2019. http://www.theses.fr/2019USPCC090.

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Appréhender le mécanisme fin de la liaison d’un ligand sur sa protéine est un enjeu majeur de l’industrie pharmaceutique. L’objectif principale de cette thèse est d’améliorer la compréhension de ce mécanisme par l’étude des interactions moléculaires. A cette fin, une méthode de détection de contacts à grande échelle fut mise en place. Les premiers chapitres illustrent les différents types d’interaction recensés dans la littérature ainsi que les outils qui ont été développés au cours de cette thèse pour en permettre l’analyse. A l’aide des contacts générés par notre méthode, une analyse exhaust

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32

Lemouchi, Cyprien. "Moteurs Moléculaires Cristallins Photo-pilotés." Phd thesis, Université d'Angers, 2010. http://tel.archives-ouvertes.fr/tel-00801226.

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L'engouement aujourd'hui pour la manipulation des propriétés électriques des supraconducteurs moléculaires dans le domaine des matériaux, nous a conduit à installer des gyroscopes au sein du cristal, pour que la propriété dynamique puisse moduler l'environnement électrostatique pouvant déboucher vers un nouvel ordre de charge et des structures ferroélectriques. Une machine moléculaire qui possède un rotor, un axe de rotation et des stators tel que le 1,4-diéthynylbicyclo[2,2,2]octane, a été choisie pour sa particularité à interagir avec la lumière, que l'on organise au sein du solide, sous for

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33

Hoffmann, Guillaume. "Mise au point de nouveaux descripteurs théoriques pour la réactivité chimique Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors? On the influence of dynamical effects on reactivity descriptors Predicting experimental electrophilicities from quantum and topological descriptors : a machine learning approach Electrophilicity indices and halogen bonds : some new alternatives to the molecular electrostatic potential." Thesis, Normandie, 2020. http://www.theses.fr/2020NORMR042.

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L’étude des descripteurs de réactivité globaux, locaux et non locaux d'un système réactif est d’une importance capitale afin de comprendre la réactivité de la totalité des processus chimiques lors d’une réaction. Le but de cette thèse a ainsi été de mettre au point de nouveaux descripteurs de réactivités, ainsi que des modèles de prédiction basés sur ces derniers, afin d’étudier la réactivité chimique. Les principale méthodes théoriques employées ont été la Théorie de la fonctionnelle de la densité conceptuelle (CDFT) et la théorie quantique « Atoms in Molecules » (QTAIM) qui sont toutes deux

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34

Alnagi, Omar. "Reaction de la trimethylphosphine sur les sels de cobalt (ii) : synthese des complexes pentacoordonnes cox::(2)(pme::(3))::(3) (x=c1**(-), br**(-), i**(-), ncs**(-), no::(2)**(-)), reactivite vis-a-vis de petites molecules co, no et o::(2)." Toulouse 3, 1987. http://www.theses.fr/1987TOU30048.

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Synthese et etude physicochimique des complexes. Reactivite. Etude cristallographique de la structure indiquant une geometrie de bipyramide trigonale deformee quand x**(-)=cl**(-),br**(-),i**(-),ncs**(-) et une geometrie de pyramide a base carree pour x=no::(2)**(-). Etude des substitutions par co,no et o::(2)

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35

Halut, Desportes Sabine. "Etude de complexes du MG2+ avec le méthanol et la pyridine par diffraction des rayons X et spectroscopie vibrationnelle." Paris 6, 1986. http://www.theses.fr/1986PA066408.

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Synthèse et caractérisation de differents complexes solides. Structures de MG CH3OH6 BR::(2), (MGPY::(4)CL::(2)), (MGPY::(4)BR::(2))PY::(2) (MG(H::(2)O)::(4)PY::(2))CL::(2), (MG(H::(2)O)::(3)PY::(3)) BR::(2)PY::(2) ET (MG(H::(2)O)::(2)PY::(4))I::(2)PY::(2). Analyse des spectres IR de M(ROH)::(6) X::(2), M(ROH)::(4)X::(2) (AVEC M = MG,CA; R = CH::(3),C::(2)H::(5); X = CL,BR) ET DE MG(PY)::(4) CL::(2) ET M(PY)::(4)X::(2)PY::(2) (M = CA,MG)

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Nahler, Nils Hendrik. "Photodissoziation von Halogenwasserstoff- und orientierten Wasserstoff-Edelgas-Halogen-Molekülen in Clusterumgebungen." Doctoral thesis, 2002. http://hdl.handle.net/11858/00-1735-0000-0006-B431-7.

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37

Lin, Hong-Song, and 林宏松. "Studies of Carbon-Halogen Bonds in Some CFC、HCFC、HFC and Halon Compounds by Molecular Calculations." Thesis, 2004. http://ndltd.ncl.edu.tw/handle/kzn6mw.

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碩士<br>國立成功大學<br>化學系專班<br>92<br>The bond energies, s-character, and the orbital interaction energies, E(2), obtained from the NBO method in the LCBO-MO approach have been employed to monitor the effects of fluorine-substitution on the C-Cl bond. Calculated results indicate that the C-Cl bond is strengthened by ~25kcal/mol due to introduction of the F-atom. Besides, the s-characters of the C-Cl bond orbitals in all fluorine-substituted molecules are uniformly increased. Both observations are consistent with the calculated bond distances by the HF/6-31G* method. The same studies performed on

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38

Jensen, Roy Henry. "Intramolecular interactions in rhodium monoxide and halogen azides." Thesis, 2003. http://hdl.handle.net/1828/8071.

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Part A. Vibronic transitions of rhodium monoxide (Rh¹⁶O and Rh¹⁸O) were observed in the 380 to 700 nm region. Laser-induced fluorescence identified two ²[pi]r - X⁴Σ⁻ progressions with origins at {15 667, 15 976} and {15 874, 16 167} cm⁻¹. These progressions were labeled [15.8] ²[pi] - X⁴Σ⁻ and [16.0] ²[pi] - X⁴Σ⁻, respectively. Vibrational parameters were determined for the ground and excited states... Part B. Density functional and configuration interaction calculations on the lowest singlet and triplet potential energy surfaces of hydrogen, fluorine, and chlorine azide for the reactio

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Evard, Dwight David. "Structure and Dynamics of Several Rare Gas-Halogen van der Waals Molecules." Thesis, 1988. https://thesis.library.caltech.edu/7415/2/Evard_dd_1988.pdf.

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<p>The structure and dynamics of several rare gas-halogen van der Waals molecules have been studied in the six laser-free jet expansion experiments which are described in this thesis. High resolution (0.01 cm⁻¹ spectra were obtained for one B ← X transition of both NeBr₂ and NeCl₂, in order to determine the structure and lifetime of these complexes in the ground and excited states. NeCl₂ was studied extensively at moderate resolution (0.05 cm⁻¹ to probe the potential energy surface and the correlation of the van der Waals bond with the covalent bond. The lifetime of metastable vibrationally ex

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Janda, Kenneth C., Galina Kerenskaya, Ilya U. Goldscheleger, V. Ara Apkarian, and Everly B. Fleischer. "UV-VISIBLE AND RESONANCE RAMAN SPECTROSCOPY OF HALOGEN MOLECULES IN CLATHRATE-HYDRATES." 2008. http://hdl.handle.net/2429/1476.

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Ultraviolet-visible spectra are presented for a polycrystalline sample of chlorine clathrate hydrate and two single crystal samples of bromine clathrate hydrate. The data shows that the UV-visible spectroscopy is a sensitive probe for studying the interactions between the halogen guest molecule and the host water lattice. The spectrum for chlorine hydrate shows a surprisingly strong temperature dependence. The spectra reported for bromine clathrate hydrate single crystals reinforce our previous conclusion that there is a stable cubic type II structure as well as the tetragonal structure.

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Olney, Terry N. "Absolute photoabsorption and photoionization studies of halogen containing molecules by dipole electron impact methods." Thesis, 1996. http://hdl.handle.net/2429/6132.

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Dipole (e,e) spectroscopy has been used to determine absolute photo-absorption oscillator strengths (cross-sections) for the discrete and continuum electronic transitions of CH₃F, CH₃CI, CH₃Br, CH₃I, and BrCN. These data have been obtained at low resolution (1 eV fwhm), spanning the visible to soft X-ray equivalent photon energy regions (4.5 to 450 eV), and at high resolution (0.05 to 0.15 eV fwhm), in the valence and inner shell (Br 3d; I 4d; C Is (BrCN); N Is) regions. The absolute photoabsorption oscillator strength scales were established using either the Thomas-Reiche-Kuhn sum-rule

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Anusooya, Y. "Properties Of The Correlated Electronic States In Conjugated Organic Molecules, Polymers And Metal-Halogen Chains." Thesis, 1996. https://etd.iisc.ac.in/handle/2005/1943.

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Anusooya, Y. "Properties Of The Correlated Electronic States In Conjugated Organic Molecules, Polymers And Metal-Halogen Chains." Thesis, 1996. http://etd.iisc.ernet.in/handle/2005/1943.

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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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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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Nayak, Susanta Kumar. "Disorder, Polymorphism And Co-Crystal Formation In Molecular Crystals : An In-Depth Study In Terms Of Weak Intra- And Intermolecular Interactions." Thesis, 2010. https://etd.iisc.ac.in/handle/2005/1431.

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Three distinct aspects, disorder, polymorphism and co-crystal formation have been addressed in molecular crystals in terms of intra- and intermolecular interactions involving halogens, weak hydrogen bonds and van der Waals interactions. A basic introductory chapter highlights the importance of these three aspects followed by a foreword to the contents. Chapter 1 employs in situ cryo-crystallization techniques to study the crystal and molecular structures of compounds which are liquids at room temperature. Section 1.1 deals with the crystal structure analyses of low melting chloro- and bromo-su

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47

Nayak, Susanta Kumar. "Disorder, Polymorphism And Co-Crystal Formation In Molecular Crystals : An In-Depth Study In Terms Of Weak Intra- And Intermolecular Interactions." Thesis, 2010. http://etd.iisc.ernet.in/handle/2005/1431.

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Three distinct aspects, disorder, polymorphism and co-crystal formation have been addressed in molecular crystals in terms of intra- and intermolecular interactions involving halogens, weak hydrogen bonds and van der Waals interactions. A basic introductory chapter highlights the importance of these three aspects followed by a foreword to the contents. Chapter 1 employs in situ cryo-crystallization techniques to study the crystal and molecular structures of compounds which are liquids at room temperature. Section 1.1 deals with the crystal structure analyses of low melting chloro- and bromo-su

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Gunawardana, Chamara Abeywickramasinghe. "Crystal engineering with coordination, hydrogen- and halogen-bonds, and the construction of porous solids." Diss., 2018. http://hdl.handle.net/2097/39092.

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Doctor of Philosophy<br>Department of Chemistry<br>Christer B. Aakeröy<br>A set of multifunctional molecules [isomeric forms of 1-(pyridylmethyl)-2,2'-biimidazole] was synthesized and subjected to systematic co-crystallizations with selected hydrogen- and halogen-bond donors in order to explore the impact of interaction type, geometry and electrostatics on the resulting supramolecular architectures. The structural outcome with hydrogen-bond donors (carboxylic acids) is somewhat unpredictable because of the presence of the acid···biimidazole heterosynthon that can compete with biimidazole···bi

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Ashmore, Jason Chemistry Faculty of Science UNSW. "The synthesis and inclusion chemistry of diheteroaromatic compounds." 2007. http://handle.unsw.edu.au/1959.4/40826.

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Diquinoline molecules have been shown previously to have interesting inclusion properties. Of the nine new, targeted molecules produced for this work, seven formed inclusion compounds, and their solid-state structures are discussed herein. Chapter 2 shows the effect that substituting a hydrogen atom with a chlorine atom has on the inclusion properties. This comes about because of the additional intermolecular attractions that are now possible, and a wider range of guest molecules is included as a result. A new homochiral aromatic 'swivel offset face-face (OFF)' interaction is observed. Chapt

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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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