Table 6 Second Order Perturbation Interaction Energy Values Computed in the NBO Basis for the studied compound CCPC in gas phase, water, ethanol, acetone, and DMSO computed at B3LYP/6-311 + + G(d, p).

From: Experimental, spectroscopic, thermodynamic, and DFT study of a novel cyanomethylchrome nopyridinecarbonitrile (CCPC)

Donor

Acceptor

E(2)a(kcal/mol)

NBO

Population

Gas phase

water

ethanol

acetone

DMSO

Gas phase

water

ethanol

acetone

DMSO

π

C2-C6

π*

C1-O10

48.61

76.21

72.91

65.39

65.39

C2-C6

1.87

1.78

1.79

1.82

1.82

LP (1) O10

π

C4-C8

112.7

75.21

71.91

64.37

64.38

C4-C8

1.85

1.77

1.78

1.80

1.80

LP(1) N12

π*

C24-O25

58.81

70.3

68.7

62.52

62.28

LP(1) N12

1.70

1.68

1.68

1.68

1.68

LP (1) O25

π*

C13-C24

57.91

69.3

67.7

61.52

61.28

LP(1) N27

1.68

1.67

1.67

1.67

1.67

LP (1) N27

π*

C7-O25

85.59

107.1

105.1

106.0

107.2

LP (1)O10

1.10

1.99

1.99

1.99

1.99

LP (1) N33

RY*C1

23.35

22.81

23.00

23.29

23.30

LP (2) O25

1.90

1.92

1.92

1.91

1.91

LP (2) O10

σ*C1-C2

24.63

20.10

20.71

22.11

22.11

LP (1) N33

1.88

1.80

1.79

1.81

1.80

LP (2) N27

σ*

C1-N27

45.55

37.10

38.41

41.44

41.55

C1-O10

0.27

0.37

0.35

0.33

0.33

LP (1) O25

π*

C2-C6

55.58

90.51

89.41

83.03

84.54

C2-C6

0.27

0.34

0.33

0.33

0.33

LP (2) N33

π*

N12-H28

139.4

133.8

132.5

134.8

135.1

C4-C8

0.37

0.41

0.40

0.42

0.42

π*

C2-C6

π*

C1-O10

116.6

110.1

111.2

307.7

302.9

      
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