Structures of cyclic dipeptides: an X-ray and computational study of cis- and trans-cyclo(Pip-Phe), cyclo(Pro-Phe) and their N-methyl derivatives

Abstract

The crystal structures of a set of eight closely-related cyclodipeptides are determined. By comparing with DFT gas-phase and periodic calculations, the intra- and intermolecular interactions governing these crystals are investigated.

Keywords

• cyclic dipeptides
• DFT calculations
• X-ray
• computational study