Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1231437 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012 | 13 Pages |
Abstract
⺠In this work, the FT-IR and FT-Raman spectra of m-fluoronitrobenzene are investigated. ⺠The geometrical parameters are calculated by DFT method with 6â31++G(d,p) and 6â311++G(d,p) basis sets. ⺠The vibrational structure of the compound due to the substitutions of Fl and NO2 is investigated. ⺠The electronic structure and the assignment of the absorption bands in the electronic spectra of steady compounds are discussed. ⺠Form the observation it is found that the calculated HOMO and LUMO energies showed the charge transfer.
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Authors
S. Ramalingam, M. Karabacak, S. Periandy, N. Puviarasan,