Fig. 3. Optimized geometry (SDD) of 2-(4-hydroxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide.Figure optionsDownload full-size imageDownload as PowerPoint slide
Results and discussion
IR and Raman spectra
The observed IR and Raman bands and calculated (scaled) frequencies and assignments SC-514 given in Table 2. The following discussion the phenyl ring and imidazole ring are designated as PhI and RingI and the experimentally observed IR, Raman bands are compared with the values given by B3LYP/SDD(6D, 10F) values. The scaled frequencies with unscaled frequencies are provided as supporting material (Table S1).
NO, CN and CC modes
Phenyl ring modes
In order to investigate the performance of vibrational frequencies of the title compound, the root mean square (RMS) value between the calculated and observed frequencies were calculated. The RMS values of frequencies were calculated using the following expression .RMS=1n-1∑in(υicalc-υiexp)2