Temperature dependence of (+)-catechin pyran ring proton coupling constants as measured by NMR and modeled using GMMX search methodology

Fred L. Tobiason; Stephen S. Kelley; M. Mark Midland; Richard W. Hemingway

Treesearch

Temperature dependence of (+)-catechin pyran ring proton coupling constants as measured by NMR and modeled using GMMX search methodology

Informally Refereed

Authors:

Fred L. Tobiason, Stephen S. Kelley, M. Mark Midland, Richard W. Hemingway

Year:

1997

Type:

Scientific Journal

Station:

Southern Research Station

Source:

Tetrahedron Letters. 38(6): 985-988.

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Abstract

The pyran ring proton coupling constants for (+)-catechin have been experimentally determined in deuterated methanol over a temperature range of 213 K to 313 K. The experimental coupling constants were simulated to 0.04 Hz on the average at a 90 percent confidence limit using a LAOCOON method. The temperature dependence of the coupling constants was reproduced from the Boltzmann distribution of the conformational ensemble generated by the GMMX searching program.

Citation

Tobiason, Fred L.; Kelley, Stephen S.; Midland, M. Mark; Hemingway, Richard W. 1997. Temperature dependence of (+)-catechin pyran ring proton coupling constants as measured by NMR and modeled using GMMX search methodology. Tetrahedron Letters. 38(6): 985-988.