Proline ring conformations corresponding to a bistable jump model from ¹³C spin-lattice relaxation times

Abstract

A formalism for extracting the conformations of a proline ring based on the bistable jump model of R. E. London [(1978) J. Am. Chem. Soc.100, 2678–2685] from ¹³C spin-lattice relaxation times (T₁) is given. The method is such that the relaxation data are only partially used to generate the conformations; these conformations are constrained to satisfy the rest of the relaxation data and to yield acceptable ring geometry. An alternate equation for T₁ of ¹³C nuclei to that of London is given. The formalism is illustrated through an example.