Search for dissertations about: "bond energy"

Showing result 16 - 20 of 230 swedish dissertations containing the words bond energy.

  2. 16. Formation and Decomposition of Platinum–Thallium Bond, Kinetics and Mechanism. Structural Characterization of Some Metal Cyanides in the Solid State

    Author : Péter Nagy; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; metal–metal bond; platinum; thallium; kinetics; mechanism; stopped flow; oxidative addition; cyano complexes; edta; redox reaction; metal cyanides; X–ray diffraction; Raman; NMR; mercury; palladium; nickel; one dimensional wire;

    Abstract : The kinetic and mechanistic features of a new series ofplatinum-thallium cyano compounds containing a direct andunsupported by ligands metal-metal bond have been studied insolution, using standard mix–and–measurespectrophotometric technique and stopped–flow method.These reactions are interpreted as oxidative addition of the cspecies to the square planar Pt(CN)42-complex. READ MORE

  4. 17. An Infrared Study of Intermolecular Interactions in Gaseous Hydrogen Bonded Molecular Complexes

    Author : René Wugt Larsen; Lunds universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; intermolecular potential energy surface; Physical chemistry; Fysikalisk kemi; synchrotron radiation; infrared absorption spectroscopy; intermolecular vibration; molecular complex; Intermolecular interactions; hydrogen bond;

    Abstract : Intermolecular interactions are responsible for the deviations of gases from ideality, determine the three- dimensional structure and folding dynamics of biological molecules, and the binding of molecules to surfaces as in heterogeneous catalysis. The hydrogen bond is the most important intermolecular interaction. READ MORE

  5. 18. Computational prediction of receptor-ligand binding affinity in drug discovery

    Author : John Marelius; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; computer-aided ligand design; molecular dynamics simulation; linear interaction energy; free energy perturbation; scoring function; dihydrofolate reductase; thrombin; serine proteases; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi; Molecular Biotechnology; molekylär bioteknik avd f jonfysik ;

    Abstract : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. READ MORE

  6. 19. Computational Studies of Enzymatic Enolization Reactions and Inhibitor Binding to a Malarial Protease

    Author : Isabella Feierberg; Modesto Orozco; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; enzyme mechanism; enolate; molecular dynamics; empirical valence bond; glyoxalase I; ketosteroid isomerase; triosephosphate isomerase; malaria; aspartic protease; plasmepsin; linear interaction energy; drug design; Teoretisk kemi; Theoretical chemistry; Teoretisk kemi; Molecular Biotechnology; Molekylär bioteknik;

    Abstract : Enolate formation by proton abstraction from an sp3-hybridized carbon atom situated next to a carbonyl or carboxylate group is an abundant process in nature. Since the corresponding nonenzymatic process in water is slow and unfavorable due to high intrinsic free energy barriers and high substrate pKa s, enzymes catalyzing such reaction steps must overcome both kinetic and thermodynamic obstacles. READ MORE

  7. 20. Novel strategies for C-C/X bond formation

    Author : Prasad Anaspure; Ian A. Nicholls; Suppan Kathiravan; Jesper G. Wiklander; Subramanian Suriyanarayanan; Yannick Landais; Linnéuniversitetet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; annulation; C-H activation; heterocycles; heterogeneous catalysis; homogeneous catalysis; lab-on-a-chip; Suzuki cross-coupling; Organic Chemistry; Organisk kemi;

    Abstract : The formation of C-C/X bonds is essential for the manufacture of a broad range of chemicals and materials used in areas critical for maintaining quality of life in modern society, e.g. pharmaceuticals, agrochemicals and polymers, and for aspects of research in organic chemistry. READ MORE