Table 6 The TD-DFT calculations with main contribution to electronic excitation for non protonated investigated compounds in gas phase obtained from DFT/6-311G +  + (p,d).

From: A multiscale computational investigation for protection of carbon steel surface by pyrazolo-pyrimidine derivatives

Excited state

Transition

Compound 1

Compound 2

Compound 3

λ(nm)

\({\varvec{E}}({\varvec{e}}{\varvec{V}})\)

(\({\varvec{f}})\)

Cont%

λ(nm)

\({\varvec{E}}({\varvec{e}}{\varvec{V}})\)

(\({\varvec{f}}\))

Cont%

λ(nm)

\({\varvec{E}}({\varvec{e}}{\varvec{V}})\)

(\({\varvec{f}})\)

Cont%

1

H → L

308.8

4.015

0.123

96.29

308.86

4.014

0.117

96.24

308.93

4.013

0.123

96.22

2

H − 1 → L

263.36

4.708

0.175

14.340

263.35

4.708

0.1798

13.44

263.32

4.709

0.1730

14.78

H → L + 1

73.400

74.78

72.80

H → L + 3

–

  

3

H − 4 → L

258.81

4.791

0.705

–

258.71

4.8533

0.0606

12.05

258.45

4.797

0.0757

–

H − 3 → L

12.47

–

6.636

H − 1 → L

38.3

34.13

33.86

H − 1 → L + 1

4.22

4.41

1.878

H → L + 1

16.78

14.01

16.54

H → L + 3

18.13

19.93

21.62

4

H − 4 → L

254.97

4.863

0.005

–

255.46

4.8533

0.02

77.82

256.03

4.843

0.014

–

H − 3 → L

79.47

2.55

87.33

H → L + 3

9.63

3.52

3.17

H − 1 → L

4.37

2.10

2.42

H − 1 → L + 1

2.77

2.01

–

H → L + 1

–

7.46

–

5

H − 3 → L

244.73

5.066

0.0013

3.30

244.45

5.16

0.218

–

244.57

5.069

0.0025

–

H − 2 → L

2.18

–

2.14

H − 1 → L

38.31

40.75

40.54

H − 1 → L + 1

14.57

13.08

13.49

H → L + 2

36.55

3.11

4.18

H → L + 3

–

33.77

33.38

H − 2 → L + 1

–

2.097

2.168

6

H − 2 → L

239.36

5.17

0.2287

72.17

240.45

5.16

0.218

70.34

240.25

5.161

0.2235

70.80

H − 2 → L + 1

4.45

4.14

4.238

H − 1 → L

5.06

6.08

6.34

H L + 1

3.23

3.18

3.13

H → L + 6

8.57

6.19

6.79

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