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Table 3 Comparison of the experimental and theoretical 1HNMR result of 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

S/No.

Experimental (ppm)

Theoretical (ppm)

Assignment

1

0.88

0.85

Singlet, -CH3 protons at some distance from electronegative atoms (H53)

2

1.26–1.74

1.34–1.76

Triplet, -CH2 protons of the alkyl chain (H46–H29)

3

4.03

4.07

Multiplet, -NH protons of aromatic ring (H25)

4

6.52

6.39

Triplet, -CH protons of aromatic ring (H67)

5

7.26–7.41

7.20

Duplet, -CH protons of aromatic ring (H65)

6

7.49

7.45

Multiplet, -CH protons of aromatic ring (H68)

7

7.65

7.64

Duplet, -CH protons of aromatic ring (H15)

8

7.99

7.98

Multiplet, -CH protons of aromatic ring (H60)

9

8.20

8.19

Duplet, -CH protons of aromatic ring (H8)

10

8.40

8.49

Triplet, -CH protons of aromatic ring (H62)

11

16.67

–

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