Ab Initio Calculations of of Spin - Spin Coupling Constants in Anhydrodeoxythymidines

• Authors: CZERNEK Jiří; LANG Jan; SKLENÁŘ Vladimír
• Year of publication: 2000
• Type: Article in Periodical
• Magazine / Source: Journal of Physical Chemistry A
• MU Faculty or unit: Faculty of Science
• 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.

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