Ab Initio Calculations of of Spin - Spin Coupling Constants in Anhydrodeoxythymidines
| Authors | |
|---|---|
| Year of publication | 2000 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Physical Chemistry A |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Description | For relatively large organic molecules (containing 16 non-hydrogen atoms each), anhy-drodeoxythymidines, three- ( 3JHH), two- ( 2JHH) 1H - 1H and one-bond 1H - 13C (1JCH) spin - spin coupling constants (J-couplings) were determined both experimentally and theoretically using NMR spectroscopy and density functional theory (DFT). A very good agreement between DFT-predicted and measured values was obtained for 3JHH (rmsd 0.4 Hz). 2JHH and 1JCH were underes-timated relative to the experiment. For all J-couplings investigated, non-contact contributions were negligible or canceled each other out. In general, the level of agreement between DFT and experiment is very promising. |
| Related projects: |