title: Theoretical structure and vibrational spectra of ciprofloxacin: density functional theory study.
abstract: The molecular structure and vibrational spectra of ciprofloxacin(1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid) have been calculated using the different density functional theory (DFT) methods and various basis sets. This paper examines the comparative performance of different DFT methods at various basis sets in predicting molecular and vibrational spectra of ciprofloxacin. The calculation results show that SVWN/LANL2DZ level and SVWN/6-31G level offer the highest certainty to predict the structure and vibrational spectra of ciprofloxacin, respectively.
authors.affiliation: Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang 325035, China.
authors.forename: Yue
authors.initials: Y
authors.lastname: Yang
authors.forename: Hongwei
authors.initials: H
authors.lastname: Gao
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry*; D002939:Ciprofloxacin / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D000890:Anti-Infective Agents; D002939:Ciprofloxacin