The effect of solvent environment on the shift of the fundamental vibrational peak of the carbonyl group (C-O) in organic molecules is a topic of interest to organic chemistry. We have investigated the effect of different solvents on the C-O stretching and the symmetric carbon-nitrogen (C�N) stretching frequency in urea and its derivatives using quantum mechanics (QM) methods. First the QM method was validated against the available experimental data for tetramethylurea.  Next the ONIOM approach, combining two levels of theory including quantum mechanics (QM) with QM (MO:MO) and QM with molecular mechanics (MO:MM), was validated against the QM result. Both QM and ONIOM calculations were performed using polarizable continuum model (PCM) on real system. The influence of explicit water molecules on the change in the frequencies was also studied. Furthermore, the ONIOM-PCM calculations were performed on a larger organic urea derivative to demonstrate the effective use of ONIOM model.

Solvent effects on vibrational peak of carbonyl group in substituted Urea derivatives: ONIOM-PCM study

244th National Meeting (2012)

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