Density functional calculation of nuclear magnetic resonance and nuclear quadrupole resonance properties: Molecular dynamics and static solvent shell models with molecular orbital and natural bond orbital analysis
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Density Functional simulations of solution phase Nuclear Magnetic Resonance properties are still a challenge and there are many unknown questions, e.g. hydrogen-bonding influences, thermal motion-vibration-rotation effects, the first and second solvation shell configuration etc. Another important property is the Electric Field Gradient in Nuclear Quadrupole Resonance and solid state NMR. My research topics focused on these research fields. Initially we have successfully set up static explicit solvent models for Ruthenium complexes in different solvents. The chemical shifts were reproduced well compared to the experiment. Further, we have performed benchmark calculations for Pt chemical shifts in different Platinum complexes and applied the Natural Bond Orbital two-component relativistic analysis to gain a deep insight into electronic structures and density influences on chemical shielding of Platinum. In the third project, ab initio Molecular Dynamics (MD) has been applied to model two different solvents and to calculate Hg-C spin-spin coupling constants for Hg(CN) 2 and HgCH 3 Cl. The averaged couplings from the Molecular Dynamics were very satisfactory compared to the experimental coupling. A NBO/NLMO analysis also has been performed to explore the solvent effects. Another project has been concerned with Natural Bond Orbital analysis of the Electric Field Gradient. We have successfully developed a scalar relativistic methodology for the analysis and applied it to different atoms including the transition metal Ruthenium. Keyword . Density Functional Theory, Ruthenium, Platinum, Mercury, NMR, Chemical shifts, Shielding constants, Spin-spin Coupling constants, Solvent Effects, Molecular Dynamics, Relativistic Effects, Natural Bond Orbital, Electric Field Gradient.