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Table 2 Experimental and theoretical vibrational energy distributional analysis of the studied compound (benzoisoquinolinedione)

From: Synthesis, spectral characterization, and theoretical investigation of the photovoltaic properties of (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl-benzoisoquinoline-1, 3-dione

Experimental wave number (cm−1) Unscaled

Theoretical wave number (cm−1) Scaled

PED Assignment (%)

Raman Activity

3375

3625

Ï…OH (100)

2.2304

3063

3067

AsyÏ…CH (82)

2.6607

2921

2940

AsyÏ…CH (91)

7.5811

1699

1697

AsyÏ…OC (83)

4.9258

1658

1648

AsyÏ…CC(52) Ï…CC(11)

7.0624

1618

1624

AsyÏ…CC (45)

15.2705

1588

1576

βHOC (19)

34.0269

1382

1391

Ï…CC (40)

38.9449