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- W2566096974 abstract "Abstract A tebipenem is active form of the first, oral carbapenem antibiotic – tebipenem pivoxyl. The optimized conformations of tebipenem pivoxyl and tebipenem were determinated by quantum-chemical calculations performed with the use of B3LYP functional and 6-31G(d,p) as a basis set. For the most stable conformations of tebipenem and its ester were established theoretical Raman and FT-IR spectra. The theoretical approach in significant part was support for identification of experimental Raman (400–4000 cm −1 ) and FT-IR (100–4000 cm −1 ) of tebipenem and tebipenem pivoxil. The geometric structure of molecules, HOMO and LUMO orbitals and molecular electrostatic potential were also determined. The benefits of applying FT-IR and Raman scattering spectroscopy for characterization of tebipenem and its ester consisted in demonstrating differences in their spectral properties." @default.
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- W2566096974 date "2017-04-01" @default.
- W2566096974 modified "2023-09-24" @default.
- W2566096974 title "Vibrational (FT-IR, Raman) and DFT analysis on the structure of labile drugs. The case of crystalline tebipenem and its ester" @default.
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- W2566096974 doi "https://doi.org/10.1016/j.molstruc.2016.12.074" @default.
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