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The full quartic six-mode force field for the NH, CO, and CN stretches of the peptide bonds of a cyclic dipeptide rigidly held by a bridge (2,5-diazabicyclo[2,2,2]octane-3,6-dione (DABCODO)) is computed at the ab initio level and used for the simulation of two-dimensional three-pulse femtosecond infrared measurements. Analysis of the complete set of one- and two-color signals generated at all four possible wavevectors (−k1 + k2 + k3, k1 − k2 + k3, k1 + k2 − k3, k1 + k2 + k3) shows distinct signatures of anharmonicities, mode couplings, Fermi resonances, and relative transition dipole orientations.

Coherent Three-Pulse Spectroscopy of Coupled Vibrations in a Rigid Dipeptide: Density Functional Theory Simulations