Abstract
A computer method to simulate the observed Lanthanide Induced Shifts (LIS) is described and its applications to the study of the conformational equilibria in solution for simple systems are reported. Starting from structurally rigid systems, it is shown that the LIS simulation process allows mistaken assignment to be corrected by systematic permutation of signals with uncertain assignments. Some examples of structurally flexible systems with an internal rotation angle are studied (2-carbonyl derivatives of furan and thiophene, N-vinylpyrrolidone, cyclopropanecarboxyamides), and the results allow the structures actually present in the conformational equilibrium to be determined. It has been also found that it is possible to estimate the population ratio between s- cis and s- trans conformers in a number of α,β-unsaturated systems.
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