Struct ural and S pectroscopic (NMR , IR, and UV) analysis of Le mofloxacin via D FT quantu m chemi cal studies

Lomefloxacin (۱-ethyl-۶,۸-difluoro- ۷-(۳-methylpiperazin-۱-y۱)- ۴-oxo-quinoline-۳- carboxylic acid,) , Lomefloxacin (LMF) is a synthetic, broad-spectrum fluoroquinolone antibacterial agent. It was active against a wide varietyof aerobic gram-negative and gram- positive bacteria like norfoxacin [۱]. Lomefloxacin isone representative of the quinolone family. In general, quinolones can form supramolecules with other compounds through dharge transfer oomplex formation [۲,,۳].: In this researoh study, the formation potential Molecular structure, Specteroscopic analysis (FTIR, UV-VIS, NMR) of Lemofloxacin have bodn investigated by DET calouliion™ Material and Methods: The geometry of the system has been fully optimized with the hybrid DFT and HF. DFT and HEF caloulatiodêWeepeiormed witı te GAUSSIAN ۰۳W programs on a Peniun-P computerwith ۳۶۰۰ MHz processor [۴]. To verify that the concluding structure wasn’t in the local minimuın point, the normal mode frequency calculation was carried out for the optimized. molecules. The Specteroscopic analysis (FT-IR, UV-VIS, NMR) of the molecule in theliquid phase, were carried by using the Onsager SCRF method at the B۳LYP/۶- ۴۱۱+ **

کلیدواژه ها:

Lemoo floxacin ، Specteroscopic analysis ، B۳LYP ، DFT ، FT-IR ، UV-VIS ، ۱H NMR.