CDSpecTech: A single software suite for multiple chiroptical spectroscopic analyses.
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DOI: 10.1002/chir.22691
Abstract: The program CDSpecTech was developed to facilitate the analysis of chiroptical spectra, which include the following: vibrational circular dichroism (VCD) and corresponding vibrational absorption (VA) spectra; vibrational Raman optical activity (VROA) and corresponding vibrational Raman… read more here.
Keywords: absorption spectra; analysis; theoretical spectra; program ... See more keywords
Vibrational (FT-IR, Raman) and DFT analysis on the structure of labile drugs. The case of crystalline tebipenem and its ester
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DOI: 10.1016/j.molstruc.2016.12.074
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… read more here.
Keywords: raman; tebipenem; raman dft; structure ... See more keywords