Table 5 Selected values of NBO analysis for studied chromophores MPBIR and MPBID1-MPBID6.

From: Unraveling the NLO potential of isoquinoline functionalized chromophores via molecular modeling using DFT/TD-DFT approaches

Compounds

Donor(i)

Type

Acceptor(j)

Type

E(2)

[kcal/mol]

E(j)-E(i)

[a.u]

F(i, j)

[a.u]

MPBIR

C13 – C22

π

N2 – C12

π*

26.4

0.28

0.077

N2 – C12

π

N2 -C12

π*

0.54

0.34

0.013

N2 – C11

σ

C12 – C13

σ*

7.81

1.31

0.091

C9 – H10

σ

N2 – C11

σ*

0.51

1.01

0.02

N1

LP (1)

N2 – C12

π*

47.32

0.31

0.109

N2

LP (1)

N1 – C12

σ*

11.71

0.78

0.086

MPBID1

C13 – C21

π

N2 – C12

π*

26.8

0.28

0.078

N2 – C12

π

N2 – C12

π*

0.57

0.34

0.013

N2 – C11

σ

C12 – C13

σ*

7.88

1.31

0.091

C9 – H10

σ

N2 – C11

σ*

0.51

1.01

0.02

N 1

LP (1)

N2 – C12

π*

47.02

0.31

0.108

N 2

LP (1)

N1 – C12

σ*

11.79

0.78

0.086

MPBID2

C13 – C21

π

N2 – C12

π*

26.18

0.28

0.077

N2 – C12

π

N2 – C12

π*

0.53

0.34

0.013

N2 – C11

σ

C12 – C13

σ*

7.89

1.31

0.091

C9 – H10

σ

N2 – C11

σ*

0.51

1.01

0.02

N1

LP (1)

N2 – C12

π*

47.01

0.31

0.108

O42

LP (2)

N40 – O 41

σ*

20.62

0.76

0.113

MPBID3

C13 – C21

π

N2 – C12

π*

26.13

0.28

0.077

N2 – C12

π

N 2 – C12

π*

0.52

0.34

0.013

N2 – C11

σ

C12 – C13

σ*

7.89

1.31

0.091

C9 – H10

σ

N 2 – C11

σ*

0.51

1.01

0.02

N 1

LP (1)

N2 – C12

π*

47.01

0.31

0.108

N 2

LP (1)

N 1 – C12

σ*

11.78

0.78

0.086

MPBID4

C18 – C19

π

N40 – O42

π*

27.34

0.16

0.064

N 40 – O42

π

C18 – C19

π*

3.98

0.5

0.044

N2 – C11

σ

C 12 – C 13

σ*

7.9

1.31

0.091

C9 – H10

σ

N2 – C11

σ*

0.51

1.01

0.02

O41

LP (3)

N40 – O42

π*

175.92

0.16

0.154

O42

LP (2)

N40 – O 41

σ*

20.62

0.76

0.113

MPBID5

C13 – C21

π

N2 – C12

π*

25.09

0.28

0.076

N2 – C12

π

C13 – C21

π*

9.5

0.35

0.056

N2 – C11

σ

C12 – C13

σ*

7.9

1.31

0.091

C9 – H10

σ

N2 – C11

σ*

0.51

1.01

0.02

N1

LP (1)

N2 – C12

π*

46.94

0.31

0.108

N2

LP (1)

N1 – C12

σ*

11.77

0.78

0.086

MPBID6

C13 – C21

π

N2 – C12

π*

24.81

0.29

0.075

N2 – C12

π

C13 – C21

π*

9.78

0.35

0.056

C18 – C40

σ

C40 – N41

σ*

8.86

1.61

0.107

C9 – H10

σ

N2 – C11

σ*

0.51

1.01

0.02

N1

LP (1)

N2 – C12

π*

46.83

0.31

0.108

N41

LP (1)

C18 – C40

σ*

12.06

1.05

0.101

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