Conformations, internal rotation barriers of side chains, vibrational infrared and Raman spectra of the iohexol molecule
Ilmira T. Shagautdinova1, K. V. Berezin2, A. M. Lichter1, V.V. Nechaev3, K. N. Dvoretski4;
1Astrakhan Tatishchev State University, Russia,
2Institute of Physics, Saratov State University, Saratov, Russia,
3Yuri Gagarin state technical university of Saratov, Russia,
4Saratov State Medical University, Russia
Abstract
Vibrational IR and Raman spectra of the X-ray contrast agent Omnipaque 300 were recorded. Using the quantum-mechanical method B3LYP/6-311G(d), molecular models of various conformers of the iogexol molecule were obtained and the internal rotation barriers of the side chains were calculated. Based on the modeling of vibrational IR and Raman spectra, a detailed interpretation of the recorded vibrational spectra was given. The spectral manifestation of various iogexol conformers is discussed.
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Ilmira T. Shagautdinova
Astrakhan Tatishchev State University
Russia
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