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Table 4 NBO results showing the formation of Lewis and non Lewis orbitals of MBDC molecule by B3LYP/6-31G + (d,p) method

From: Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent

Bond (A–B)

ED/energy (a.u.)

EDA %

EDB %

NBO

s %

p %

σ C8–C9

1.97667

50.31

49.69

0.7093 (sp2.03)

0.7049 (sp2.71)

32.95

26.97

67.02

72.98

−0.65200

σ C8–C13

1.97727

51.86

48.14

0.7201 (sp2.48)

0.6938 (sp1.52)

28.69

39.66

71.27

60.28

−0.68595

σ C9–H28

1.96228

63.78

36.22

0.7986 (sp3.34)

0.6019 (sp0.00)

23.04

99.95

76.91

00.05

−0.51190

σ C10–C14

1.97139

51.60

48.40

0.7184 (sp1.82)

0.6957 (sp1.91)

35.47

34.37

64.50

65.59

−0.70409

σ C11–C17

1.97581

51.16

48.84

0.7153 (sp1.62)

0.6989 (sp2.00)

38.17

33.31

61.80

66.64

−0.71570

σ H30–C14

1.98112

37.66

62.34

0.6137 (sp0.00)

0.7896 (sp2.37)

99.95

29.65

00.05

70.31

−0.53074

σ C17–C16

1.97651

50.46

49.54

0.7103 (sp1.79)

0.7039 (sp1.88)

35.85

34.75

64.11

65.20

−0.25929

σ C17–H33

1.97906

63.18

36.782

0.7948 (sp2.24)

0.6068 (sp0.00)

30.81

99.95

69.15

00.04

−0.52986

σ C7–H26

1.96715

63.87

36.13

0.7992 (sp2.36)

0.6011 (sp0.00)

29.74

99.95

70.22

00.05

−0.52611

σ C2–H18

1.98162

62.58

37.42

0.7911 (sp2.34)

0.6117 (sp0.00)

29.94

99.95

70.02

00.05

−0.52927

σ C6–H25

1.98170

62.53

37.47

0.7908 (sp2.34)

0.6121 (sp0.00)

29.93

99.95

70.03

00.05

−0.53031

σ C5–H24

1.98119

62.30

37.70

0.7893 (sp2.37)

0.6140 (sp0.00)

29.62

99.95

70.34

00.05

−0.52761

σ C20–H21

1.98750

62.42

37.58

0.7901 (sp3.12)

0.6130 (sp0.00)

24.25

99.95

75.70

00.05

−0.51049

LP(1) O27

1.97789

  

sp0.70

58.63

41.30

−0.69724

LP(2) O27

1.83804

  

sp99.99

00.05

99.66

−0.26311

LP(1) O12

1.95794

  

sp1.89

34.56

65.38

−0.54749

LP(2) O12

1.76210

  

sp1.00

00.00

99.88

−0.33734