Differentiating long range JCH correlations.

Results shown

The poster shows the result of back-calculations of RDC's for small molecules and discusses their use for the differentiation of long range JCH correlations. Several runs of the back-calculations using randomly oriented tensors were carried out and the proposed interpretation was applied to each. The positives, false-positives, negatives and false negatives were statistically evaluated, revealing that a low-error identification is possible only for the identification of 2JCH correlations.

Unfortunately there also is an experimental problem. The observe-ability of the RDCs depends on the observe-ability of the corresponding scalar coupling, which depends on the conformation of the molecule. As it turns out, most of the rdc would not be observable, because the scalar coupling would be close to 0 Hz.

Literature cited

The following literature references are used for this poster:

  1. V. V. Krishnamurthy, D. J. Russell, C. E. Hadden, G. E. Martin; J. Magn. Reson., 146(1): 232-239, 2000.
  2. N. T. Nyberg, J. Ø. Duus, O. W. Sørensen; J. Am. Chem. Soc., 127 (17): 6154 -6155, 2005.
  3. C. YU, G. C. Levy; J. Am. Chem. Soc., 106 (22): 6533-6537 (1984).
  4. N. Tjandra, A. Bax; Science, 278 (5340): 1111-1114, 1997.
  5. T. Lindel, J. Junker, M. Kock, European Journal of Organic Chemistry:573 (1999).
  6. T. Lindel, J. Junker, M. Kock, Journal of Molecular Modeling, 3: 364(1997).
The Poster