Ab initio study of the Trinem antibiotic Sanfetrinem GV104326

We present a theoretical calculation of trinem antibiotic sanfetrinem GV104326 and its cis-isomer of proton in β-lactam ring and methoxy inversion isomer. Ab initio Hartree Fock method is employed to calculate the geometry optimization; optimized parameters, bond lengths, bond angles and dihedral angles of isomers. We also calculated the vibrational frequencies, the IR intensities, the Raman activities and the thermochemical parameters. Mulliken population analysis is used to compare bond strength of an active site. These results are compared with available experimental data and other related theoretical calculations. The calculated IR spectra are in good agreement with experiments. Calculated geometrical and conformational structures of sanfetrinem and its isomers support the previous study of the geometrical requirements for the antibacterial activities. The significance of the rotational conformation of the carboxyl group to chemical reactivities is discussed.