Density functional theory, restricted Hartree-Fock simulations and FTIR, FT-Raman and UV-Vis spectroscopic studies on Metronidazole
نویسنده
چکیده
The FTIR and FT-Raman spectra of metronidazolewere recorded in the regions 4000-400cm and 4000-400cmrespectively. The spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density Functional Method (B3LYP) with 6-31G(d,p) basis set. With the observed FTIR and FT-Raman data, a complete vibrational band assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and atomic charges were calculated using both HarteeFock and Density Functional Method using theB3LYP/6-31G(d,p) basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule.H and C NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results.
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