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. 2021 Dec 22;7(1):810–822. doi: 10.1021/acsomega.1c05464

Table 3. Experimental and Calculated Infrared Frequencies (cm–1) Using the wB97XD Method for the Studied System.

    CTC
 
4-DMAP DDQ exp. calc. assignments
3023   2910 3049 υ (CH3) aromatic
3278   3043 3278 υ (CH) aliphatic
1596   1561 1584 υ (C=C)
1160   1203 1228 υ (C–C)
1220   1269 1302 υ (C–N)
  1651 1643 1655 υ (C=O)
  2232 2205 2456 υ (C≡N)
  757 741 737 υ (C–Cl)
  1515 1441 1409 υ (C=C)
  1165 1215 1217 υ (C–C)