NMR chemical shift Calculations of various organic compounds
||NMR chemical shift Calculations of various organic compounds|
||NAISS Small Compute|
||Zoltan Takacs <email@example.com>|
||2023-10-02 – 2024-11-01|
Several project benefits from calculation of general NMR parameters such chemical shifts and coupling constants. However not only these parameters can be used to aid spectral analysis. Systems where hydrogen bonding plays a crucial rule the thermodynamical parameters are also very important. The calculations will be carried out using DALTON/LSDALTON software package and/or Orca. The geometry optimization will be carried out using conductor-like polarizable continuum model, CPCM, for taking some effects into account from the solvent. Results will be directly compared to measurements.