Sökning: "H-bond"

Visar resultat 11 - 15 av 37 avhandlingar innehållade ordet H-bond.

  1. 11. Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals

    Författare :Yuan Liu; Lars Ojamäe; Per-Olov Käll; Ben Slater; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. LÄS MER

  3. 12. New Arylation Strategies Based on Organomain Group Reactivity

    Författare :Carina Sollert; Lukasz T. Pilarski; Brenton L. DeBoef; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; C-H functionalisation; catalysis; ruthenium; indole; silylation; boronate; boryl aryne; aryne distortion; Chemistry with specialization in Organic Chemistry; Kemi med inriktning mot organisk kemi;

    Sammanfattning : The work in this thesis describes the development of new heteroarylation methodology based on transition metal-catalysed C-H functionalisation and the properties of organomain group compounds. The underlying reaction mechanisms and reactivity patterns of the (hetero)arene substrates are also investigated. LÄS MER

  4. 13. Structural Basis for Hydrogen Interaction in Selected Metal Hydrides

    Författare :Jonas Ångström; Martin Sahlberg; Yvonne Andersson; Björgvin Hjörvarsson; Fermin Cuevas; Uppsala universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Metal hydrides have existing and potential uses in many applications such as in batteries, for hydrogen storage and for heat storage. New metal hydrides and a better understanding of the behaviour of known metal hydrides may prove crucial in the realisation or further development of these applications. LÄS MER

  5. 14. Novel Pincer Complex-Catalyzed Transformations : Including Asymmetric Catalysis

    Författare :Juhanes Aydin; Kálmán J. Szabó; Oleg V. Ozerov; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; pincer; palladium; catalysis; chiral; asymmetric; palladium IV; allylation; aldol; aminoacid; C-H functionalization; cross-coupling; homoallylic; heck reaction; tridentate ligand; Chemistry; Kemi; Organic Chemistry; organisk kemi;

    Sammanfattning : This thesis is focused on the development of new pincer complex-catalyzed transformations. Optimization of the catalytic properties (fine-tuning) was directed to increase the catalytic activity as well as the chemo-, stereo- and enantioselectivity of the complexes. LÄS MER

  7. 15. Hydrogen Bonding in Liquid Alcohols

    Författare :Per Sillrén; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Hydrogen Bonded Liquids; Physics of liquids; Diffraction; Monte Carlo Simulation; Alcohols; Neutron Scattering; EPSR;

    Sammanfattning : Hydrogen bonded (H-bonded) materials, such as water, alcohols, sugars, and even DNA, are extremely important for biology, as well as chemical industry. Alcohols are used as solvents in paints, in perfumes, as cleaners, anti-freezers, or as an alternative to petrol in combustion engines. LÄS MER