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QCMP144. 3-SPIN: A Computer Program for the Exact Analysis
of ABC 1H NMR Spectra
by E. Filippatos et al., Department of Pharmacy,
Division of Pharmaceutical Chemistry, Panepistimiopli-
Zografou, GR-157 71 Athens, Greece
A computer program has been developed for the exact
analysis (e.g., calculation of chemical shifts and
spin-spin coupling constants) of systems of three-spin
1/2 nuclei (ABC) directly from the experimental
spectrum.
The use of the experimental intensities is kept
separate from that of experimental frequencies, and the
former may be omitted entirely when experimental values
of sufficient accuracy are not available.
Since the desired parameters can be expressed in terms
of diagonal elements H, the problem of finding the
desired parameters is solved if the diagonal elements
can be calculated from the eigenvalues E.
S. Castellano and J. S. Waugh [J. Phys. Chem., 35,
1900-1901 (1961)] have developed a method of solving
the aforementioned problem, and 3-SPIN is based on
their method.
In order to use 3-SPIN, one must be able to resolve and
measure most of the lines that are theoretically
present. (The lines that are theoretically present in
the case of three nonequivalent spin-1/2 nuclei are
three quartets and three "combination" lines.)
Lines of Code: 468
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