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The Raman spectra and FT-IR spectra of 4-benzylidene-1-phenyl-2-selenomorpholino-1H-imidazol-5(4H)-one and its derivatives have been measured and their ground-state geometries and vibrational spectra are studied by DFT at B3LYP/6-31G(d) level. Comparing the optimized geometries of compounds 1-6, we find that different substituent and substitution site on benzene rings result in very small changes on the imidazoline skeleton, the changes on bond length are within 0.005 angstrom and on bond angle are within 0.5 degrees. Calculated spectra are well consistent with the experimental one and the deviations are smaller than 30cm-1. The influence of substituent on IR and Raman spectrum must not be neglected. Electron-withdrawing chlorine atom makes the stretching vibration of carbonyl group shift 4-16 cm(-1) towards higher wavenumber, but electron-donating methoxyl group and dioxole group make it shift 6-10 cm(-1) in IR and 9-13 cm(-1) in Raman spectrum towards lower wavenumber, respectively. Dioxole substitution makes the C=C stretching vibration of phenyl shift to a higher position at 1617-1618 cm(-1). The influence of intermolecular weak interaction on vibrational spectrum is studied by two models (dimer and monomer inclusion van del Waals correction). Dimer model presents a better accuracy, but van del Waals correction on B3LYP hybrid function does not produce a significant change on accuracy in this system. (C) 2013 Elsevier B.V. All rights reserved.
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Reference:
1,3-Benzodioxole – Wikipedia,
,Dioxole | C3H4O2 – PubChem