gamma-Cyclodextrin complexes with histidine: Theoretical study of the structure and energy

摘要

gamma-Cyclodextrin (CD), histidine (His), and the CD-His complexes have been calculated by the DFT method. All calculations with full geometry optimization and normal mode calculations have been performed with GAUSSIAN-09 for LINUX. It has been shown that L-His is more strongly bound to gamma-CD as compared with D-His, which is caused by specific features of hydrogen bonding. In the complex with L-His, the guest molecule is in the zwitterionic state, which is not inherent in the free histidine molecule. The calculated rovibrational and vibrational spectra of the complexes have been characterized.