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Studies On Halogen Bonding In Solution The Solid State And The Calculated Gas Phase Towards A Hexameric Halogen Bonding Based Capsule
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Book Synopsis Studies on Halogen Bonding in Solution, the Solid State, and the Calculated Gas Phase: Towards a Hexameric Halogen Bonding-Based Capsule by : Elric Engelage
Download or read book Studies on Halogen Bonding in Solution, the Solid State, and the Calculated Gas Phase: Towards a Hexameric Halogen Bonding-Based Capsule written by Elric Engelage and published by . This book was released on 2021 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Halogen Bonding I by : Pierangelo Metrangolo
Download or read book Halogen Bonding I written by Pierangelo Metrangolo and published by Springer. This book was released on 2015-02-20 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: The nature and directionality of halogen bonding; the sigma hole, by Timothy Clark, Peter Politzer, Jane S. Murray Solid-state NMR study of halogen-bonded adducts, by David Bryce Infrared and Raman measurements of halogen bonding in cryogenic solutions, by Wouter Herrebout Halogen bonding in the gas phase, by Anthony C. Legon Halogen bonding in solution, Mate Erdelyi Unconventional motifs for halogen bonding, by Kari Rissanen Halogen bonding in supramolecular synthesis, Christer Aakeröy Halogen bond in synthetic organic chemistry, Stefan M. Huber Anion recognition in solution via halogen bonding, Mark S. Taylor Anion transport with halogen bonds, by Stefan Matile Halogen bonding in silico drug design, by Pavel Hobza, Kevin Riley Biological halogen bonds: An old dog with new tricks, by P. Shing Ho Principles and applications of halogen bonding in medicinal chemistry, by Frank M. Boeckler Halogen bond in molecular conductors and magnets, by Marc Foumigué Halogen bonding towards design of organic phosphors, by Wei Jun Jin Halogen bond in photoresponsive materials, by Pierangelo Metrangolo, Giuseppe Resnati, Arri Priimagi
Book Synopsis Halogen Bonding in Supramolecular and Solid State Chemistry by :
Download or read book Halogen Bonding in Supramolecular and Solid State Chemistry written by and published by Faraday Discussions. This book was released on 2017-11 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: The halogen bond may be considered as a special case of sigma-hole bonding, wherein an electron donor interacts with the electrophilic region of a halogen atom. Within this broader picture, sigma-hole bonding can encompass a range of non-covalent interactions which are named after the atom bearing the electrophilic region, also known as the sigma-hole. This Faraday Discussion unites experimentalists and theoreticians, who are pushing the applicability of this broad class of interactions far beyond only the halogens. The book develops a fundamental understanding of key aspects of non-covalent interactions in solid-state materials, solution chemistry, biochemistry and the gas phase.
Book Synopsis Halogen Bonding in Solution by : Stefan Huber
Download or read book Halogen Bonding in Solution written by Stefan Huber and published by John Wiley & Sons. This book was released on 2020-12-31 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: Long-awaited on the importance of halogen bonding in solution, demonstrating the specific advantages in various fields - from synthesis and catalysis to biochemistry and electrochemistry! Halogen bonding (XB) describes the interaction between an electron donor and the electrophilic region of a halogen atom. Its applicability for molecular recognition processes long remained unappreciated and has mostly been studied in solid state until recently. As most physiological processes and chemical reactions take place in solution, investigations in solutions are of highest relevance for its use in organic synthesis and catalysis, pharmaceutical chemistry and drug design, electrochemistry, as well as material synthesis. Halogen Bonding in Solution gives a concise overview of halogen bond interactions in solution. It discusses the history and electronic origin of halogen bonding and summarizes all relevant examples of its application in organocatalysis. It describes the use of molecular iodine in catalysis and industrial applications, as well as recent developments in anion transport and binding. Hot topic: Halogen bonding is an important interaction between molecules or within a molecule. The field has developed considerably in recent years, with numerous different approaches and applications having been published. Unique: There are several books on halogen bonding in solid state available, but this will be the first one focused on halogen bonding in solution. Multi-disciplinary: Summarizes the history and nature of halogen bonding in solution as well as applications in catalysis, anion recognition, biochemistry, and electrochemistry. Aimed at facilitating exciting future developments in the field, Halogen Bonding in Solution is a valuable source of information for researchers and professionals working in the field of supramolecular chemistry, catalysis, biochemistry, drug design, and electrochemistry.
Book Synopsis Studies of Halogen Bonding in Solution by : Mohammed Sarwar
Download or read book Studies of Halogen Bonding in Solution written by Mohammed Sarwar and published by LAP Lambert Academic Publishing. This book was released on 2012 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt: Halogen bonding (XB), the interaction between electron deficient halogen atoms and electron donors, is an established non-covalent interaction in the solid and gaseous phases. To overcome the limitations of the understanding of XB, we investigate XB interactions in solution and design anion receptors. At first, a review of XB interaction: theoretical models, studies of XB in solid and gaseous phases and examples in biological systems are discussed. Then linear free energy relationships involving the thermodynamics of XB are studied. The utility of substituent constants and calculated molecular electrostatic potentials of XB donor ability are discussed. DFT calculations are shown to have useful predictive values for trends in halogen bond strength. We also developed XB based new multidentate anion receptors which exhibit significantly higher binding constants than monodentate donors. Using FNMR, the enthalpies and entropies of anion bindings for mono and tridentate receptors were determined and showed a +Ve entropy contribution to anion binding for both receptors in acetone solvent. These findings can allude to utility in organic synthesis, supramolecular chemistry and drug design
Book Synopsis Thermodynamic Studies of Halogen Bonding in Solution and Application to Anion Recognition by : Md. Golam Sarwar
Download or read book Thermodynamic Studies of Halogen Bonding in Solution and Application to Anion Recognition written by Md. Golam Sarwar and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Halogen Bonding by : Pierangelo Metrangolo
Download or read book Halogen Bonding written by Pierangelo Metrangolo and published by Springer Science & Business Media. This book was released on 2008 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: With contributions by numerous experts
Book Synopsis Characterization of Halogen Bonds with Different Solid-State Nuclear Magnetic Resonance Methods by : Yijue Xu
Download or read book Characterization of Halogen Bonds with Different Solid-State Nuclear Magnetic Resonance Methods written by Yijue Xu and published by . This book was released on 2021 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The nature and potential application of halogen bonding are currently topics of great interest among various research fields, including biochemistry, functional materials, organocatalysis, etc. Solid-state nuclear magnetic resonance (SSNMR) has been recognized as one of the important tools for characterizing different types of non-covalent interactions. This dissertation demonstrates how different SSNMR methods can be used to characterize the changes in electronic structure associated with halogen bonding interactions and investigates the processes leading to the formation of halogen bonds. A series of cocrystals featuring halogen bonds between phosphine oxides and different diiodoperfluorobenzenes (1,4-diiodotetrafluorobenzene, 1,2-diiodotetrafluorobenzene, and 1,3,5-trifluoro-2,4,6-triiodobenzene) have been synthesized through slow evaporation from solvent or by mechanochemistry. We began by characterizing the naturally abundant and 17O-labeled phosphine oxides and their halogen-bonded cocrystals by a combination of theoretical and experimental multinuclear magnetic resonance spectroscopy (31P and 17O), and X-ray diffraction (XRD) methods. This first study of 17O NMR parameters in halogen-bonded solids has provided key insights into the correlation between NMR observables and the nature of the halogen bond. Then a rare example of a cocrystal featuring a phosphine as a halogen bond acceptor was synthesized and characterized by both solution and solid-state NMR experiments, and the 31P NMR experiment acted as a direct probe for the formation of halogen bonds in both solution and solid states. In addition to the conventional polycrystalline solid-state NMR experiments, single-crystal NMR studies were performed on 17O labeled triphenylphosphine oxide and its halogen-bonded cocrystals with diiodoperfluorobenzenes, which allowed for the measurement of not only the magnitude but also the orientation of the NMR tensors. The work helped investigate the changes in NMR tensor orientation caused by the formation of halogen bonds and thereby provides a novel connection between the electronic structure and the NMR interactions. Novel single-crystal NMR analysis software was developed to fit the data in two ways: either through an unconstrained fitting process or through a constrained fitting process, which can improve the precision of the resulting tensor orientations in some cases. The mechanochemical production of halogen bonds inspired us to investigate the mechanism and kinetics behind this solid-state reaction process in situ. In situ 31P solid-state NMR studies of halogen bond formation between triphenylphosphine oxide and 1,4-diiodotetrafluorobenzene were carried out under different conditions (temperature, spinning speed, and different amounts of liquid added) to provide insight into the crystallization process and provide an estimation of the activation energy. Overall, this thesis provides several new applications of NMR spectroscopy to the study of halogen bonds and provides various novel insights into the connection between the NMR observables and the nature of this non-covalent interaction.
Book Synopsis Investigation of the Thermodynamics of Halogen-Hydrogen Bonding Receptors and Organoboron-Diol Interactions by Experimental and Computational Methods by : Michael George Chudzinski
Download or read book Investigation of the Thermodynamics of Halogen-Hydrogen Bonding Receptors and Organoboron-Diol Interactions by Experimental and Computational Methods written by Michael George Chudzinski and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis focuses on the solution-phase measurement and computational modelling of noncovalent interactions; specifically, complexes formed of halogen-bond donor, hydrogen-bond donor and organoboron compounds with various substrates are investigated. Chapter 1 introduces halogen bonding and provides a review of the solution-phase literature, with a focus on the thermodynamics of the interaction and the use of halogen bonding in anion sensing and catalytic applications. Chapter 2 describes correlations between experimental, solution-phase thermodynamic data and calculated, gas-phase energies of interaction for halogen bonding complexes formed of a diverse set of organic and inorganic iodine donors with Lewis bases, with energies of interaction spanning 7 kcal/mol. Of 23 quantum mechanical modelling methods examined, the B97-1, B97-2 and B98 DFT functionals provide excellent correlations: a feat considering the varying nature of the complexes studied. These results are contrasted with those obtained for a set of hydrogen bonding data, for which different DFT methods (M06-2X, M05-2X) provided the best results. Chapter 3 describes the synthesis and binding traits of anion receptors containing halogen- and hydrogen-bond donor moieties. Neutral receptors composed of urea and iodoperfluoroarene groups bind halides selectively over oxo-anions when compared with receptors lacking halogen-bond donors. Charged halogen-bonding receptors loosely based on imidazolium structures and designed for two-point binding were examined. The receptors are very sensitive to basic conditions and their anion binding properties do not differ significantly from control receptors lacking halogen-bond donors. In general, the anion receptor design, particularly linear halogen bonding angles between substrate and receptor, was found to be important for efficient binding as rationalized through computational modelling of the complexes. Chapter 4 examines the binding affinities of diphenylborinic acid with various diol substrates as determined by indicator-displacement assays. The results are contrasted with measurements for a boronic acid with a similar pKa. The two compounds reveal significant differences in terms of the kinetics and thermodynamics of their interactions with diols: in particular, diphenylborinic acid displays an unusually high level of discrimination for catechol over carbohydrates. Attempts to rationalize the selectivity are made by way of computational modelling.
Book Synopsis Halogen Bonding by : Lee Jordan Salsberg
Download or read book Halogen Bonding written by Lee Jordan Salsberg and published by . This book was released on 2009 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: An investigation into solvent and substituent effects on halogen bonding strength in solution are described. Through initial investigations towards applications in catalysis, we quickly realized that information concerning halogen bonding interactions in solution are quite limited, and quantitative studies examining solvent and substituent effects are even more rare. Herein, an investigation as to the solvent effects on the halogen bond interaction of perfluorooctyliodide and triethylamine is reported. Also, an examination of para-substituent effects on the interaction of iodotetraflurobenzene analogs with triethylamine is discussed. Through 19F NMR binding isotherm experiments which involved varying the concentration of halogen bond acceptor (triethylamine), while keeping that of the donor constant, an association constant was calculated for all systems. Correlating the calculated association constants with various parameters of the system in question was attempted, with the goal of identifying trends and relationships in modeling the data.
Book Synopsis Halogen Bonding Polymers by : Alan Vanderkooy
Download or read book Halogen Bonding Polymers written by Alan Vanderkooy and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This work explores interpolymer halogen bonding to direct solution-phase self-assembly. Halogen bonding is an attractive, non-covalent interaction between a halogen bond donor which bears an electron deficient halogen atom and a Lewis basic halogen bond acceptor. The donor halogen receives electron density from the Lewis base acceptor. Halogen bonding has received significant attention in materials chemistry but examples of polymeric donors are infrequent. Solution-phase polymer nanostructures are of interest for catalysis, drug delivery, and stimuli responsive materials. They have previously been formed through other non-covalent interactions but not by halogen bonding. This work contributes to the fields of halogen bonding and polymer chemistry through the synthesis of polymeric donors, the characterization of their interpolymer complexation with a polymeric acceptor, and the establishment of conditions yielding well defined solution-phase assemblies of complementary polymeric halogen bond donors and acceptors. Herein, the first examples of RAFT polymerization of halogen bond donors are described for methacrylate and styrene derivatives. X-ray photoelectron spectroscopy and 19F NMR titrations are employed to characterize interpolymer halogen bonding with polymeric acceptor PDMAEMA. Acceptor chain length dependent trends in binding affinity and occupancy of donor sites are established for polymer solutions. Assembly of the donors with block copolymers of the acceptor (PEO-b-PDMAEMA) was performed by multiple solvent switching protocols. Going from DMSO to water resulted in kinetically controlled morphologies, whereas a slow solvent changing procedure from acetone to acetonitrile to water allowed access to a rich variety of structures, including two infrequently reported inverted morphologies (hexagonal and bicontinuous). To further demonstrate the utility of halogen bonding, multicompartmental assemblies were formed with cores composed of both halogen bonding and non-halogen bonding segments. Halogen bonding and hydrophobic domains were assembled in stages using a multi-step assembly process with a donor homopolymer and a triblock terpolymer bearing an acceptor block, a hydrophobic non-halogen bonding block, and a corona block.
Book Synopsis Anion Receptor Chemistry by : Jonathan L Sessler
Download or read book Anion Receptor Chemistry written by Jonathan L Sessler and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 431 pages. Available in PDF, EPUB and Kindle. Book excerpt: Anion recognition plays a critical role in a range of biological processes, and a variety of receptors and carriers can be found throughout the natural world. Chemists working in the area of supramolecular chemistry have created a range of anion receptors, drawing inspiration from nature as well as their own inventive processes. This book traces the origins of anion recognition chemistry as a unique sub-field in supramolecular chemistry while illustrating the basic approaches currently being used to effect receptor design. The combination of biological overview and summary of current synthetic approaches provides a coverage that is both comprehensive and comprehensible. First, the authors detail the key design motifs that have been used to generate synthetic receptors and which are likely to provide the basis for further developments. They also highlight briefly some of the features that are present in naturally occurring anion recognition and transport systems and summarise the applications of anion recognition chemistry. Providing as it does a detailed review for practitioners in the field and a concise introduction to the topic for newcomers, Anion Receptor Chemistry reflects the current state of the art. Fully referenced and illustrated in colour, it is a welcome addition to the literature.
Book Synopsis Evaluation of Halogen Bonding for Crystal Engineering by : Lisa Kirchner
Download or read book Evaluation of Halogen Bonding for Crystal Engineering written by Lisa Kirchner and published by . This book was released on 2015 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: This research was to design and successfully engineer crystals using the non-covalent halogen bonding interaction. A halogen bond is an attractive interaction between a positive electrostatic potential on a halogen atom and a negative site on another molecule. Halogen bonds are increasingly recognized as an effective force for the self-assembly of molecules in predictable patterns to produce new materials with certain desirable properties. The research focused on the formation of large planar polyaromatic assemblies of molecules containing halogen bond donor and acceptor sites. The planar polyaromatic compounds were synthesized using multiple Sonogashira Coupling reactions. This is a cross-coupling reaction that forms carbon-carbon bonds between a terminal alkyne and an aryl halide using palladium catalysts. The X-ray crystal structures of the series of iodo- and bromo-phenylethynylphenylethynylpyridines were shown to form self-complementary dimers in the solid state. The perfluoroiodo- and perfluorobromophenylethynylphenylethynyl derivatives, 3-[{4-[(2-bromo-3, 4, 5, 6- tetrafluorophenyl)ethynyl]phenyl}ethynyl]pyridine, 3-[{4-[(2, 3, 4, 5-tetrafluoro-6-iodophenyl)ethynyl]phenyl}ethynyl]pyridine and 2-[{4-[(3-bromo-2, 4, 5, 6-tetrafluoro- phenyl)ethynyl]phenyl}ethynyl]pyridine, formed self-complementary halogen-bonded dimeric units in the solid state. In contrast, 3-[{4-[(2-bromo-4, 5-difluorophenyl)ethynyl]phenyl}ethynyl]pyridine formed a C-H···N hydrogen- bonded dimer.
Book Synopsis Thermodynamic Studies of Halogen Bonding in Solution and Application to Anion Recognition by : Mohammed Golam Sarwar
Download or read book Thermodynamic Studies of Halogen Bonding in Solution and Application to Anion Recognition written by Mohammed Golam Sarwar and published by . This book was released on 2012 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Characterization of Halogen Bonds with Multinuclear Magnetic Resonance in the Solid-State, X-ray Crystallography, and Quantum Chemical Calculations by : Jasmine Viger-Gravel
Download or read book Characterization of Halogen Bonds with Multinuclear Magnetic Resonance in the Solid-State, X-ray Crystallography, and Quantum Chemical Calculations written by Jasmine Viger-Gravel and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Halogen Bonding II by : Pierangelo Metrangolo
Download or read book Halogen Bonding II written by Pierangelo Metrangolo and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Book Synopsis Halogen Bonding by : Pierangelo Metrangolo
Download or read book Halogen Bonding written by Pierangelo Metrangolo and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
