Sökning: "spin-spin"

Visar resultat 6 - 10 av 14 avhandlingar innehållade ordet spin-spin.

  1. 6. Compounds with Non-Buttressed Metal-Metal Bond between Platinum and Thallium. Model Systems for Photoinduced Two-Electron-Transfer

    Författare :Mikhail Maliarik; KTH; []
    Nyckelord :thallium; platinum; cyanide; metal-metal bond; non-buttressed; heterometallic; photoinduced; electron transfer; redox reaction; NMR; chemical shift; spin-spin coupling constant; Raman; EXAFS; X-ray diffraction; equilibrium; oxidation state; oxidative;

    Sammanfattning : A new family of oligonuclear cyano compounds incorporatingtransition (Pt) and main group (Tl) metals bound with anon-buttressed Pt-Tl bond was synthesised in aqueous solution.The metal-metal linkage is formed in the reaction betweenplatinum and thallium in their stable oxidation forms, Pt(II)and Tl(III), orvice versa: Pt(IV) and Tl(I). LÄS MER

  3. 7. Computational Analysis of Carbohydrates : Dynamical Properties and Interactions

    Författare :Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; Organic chemistry; Organisk kemi;

    Sammanfattning : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. LÄS MER

  4. 8. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy

    Författare :Corneliu I. Oprea; Hans Ågren; Patrik Norman; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nuclear spin-spin coupling tensor; nuclear shielding tensor; heavy atom effect; hyperfine coupling tensor; restricted-unrestricted approach; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory (DFT) by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. LÄS MER

  5. 9. Some aspects of the slow motion problem in the NMR-relaxation theory : a theoretical study of high spin systems

    Författare :Per-Olof Westlund; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : A theory of nuclear spin relaxation in paramagnetic complexes, allowing for the electron spin relaxation to be in the slow motion regime, is presented. The lattice i3 described in terms of the electron Zeeman interaction, a zero field splitting (ZFS) and a Markov operator for the relevant classical degrees of freedom. LÄS MER

  7. 10. Nuclear spin relaxation in paramagnetic metal complexes and the slow motion problem for the electron spin

    Författare :Nikolas Benetis; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : A general theory is derived for the relaxation of ligand nuclei in a solution of slowly tumbling paramagnetic complexes with a static zero-field splitting interaction. The Solomon-Bloembergen-Morgan theory, which is the approach traditionally taken in studies of this kind, is shown to be the limit of the new theory when the electron Zeeman interaction dominates over the zerofield splitting interaction and when the exchange rate is significant. LÄS MER