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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 C Compiler |