Synthesis, characterization and quantum chemistry calculation on Schiff bases of PM4CIBP with glycine methyl ester
[Objective]To synthesize a new kind of Schiff bases derived from PM4CIBP with glycine methyl ester and determine its structure and to discuss the possibility to form metal complexes and antibacterial mechanism.[Method] The target compound was synthesized by carbonyl-amino condensation method.Its structure was determined by elemental analysis,1HNMR and IR.Quantum chemistry calculations were performed to obtain some characteristic function of its electronic structure with HF and DFT method through Gaussian03 program.[Results] According to the data of elemental analysis,1HNMR and IR,the possible structure of the Schiff base was in an enamine-keto form.The results of quantum chemistry calculations showed that the contribution of the occupied orbital came from the C and N atoms while the contribution of the unoccupied orbital from the C,O and N atoms.1Cl atom was the highest electrostatic potential,next were 2O,3O and 4O,then 5N、6N and 7N with approximate electron density.[Conclusion] Both PM4ClBP and the amino acid ester could affect the anti-bacterial activity,in which PM4ClBP is major.The coordinative atoms in the Schiff base ligand may be 2O,3O and 7N.
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