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Table 3 Second-order perturbation energy [E(2), kcal/mol] between donor and acceptor orbitals of MBDC calculated at B3LYP/6-31 + G(d,p) level of DFT theory

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

Donor (i)

Acceptor (j)

E(2)

ED (i) (e)

ED (j)(e)

E(j) − E(i) (a.u.)

F(i,j) (a.u.)

LP(1)O27

σ*C8–C13

3.01

1.97789

0.07355

1.11

0.052

LP(1)O27

σ*C13–O12

0.08

1.97789

0.10629

1.03

0.026

LP(2)O27

π*C8–C13

18.58

1.83804

0.07355

0.67

0.102

LP(2)O27

π*C13–O12

35.64

1.83804

0.10629

0.60

0.132

LP(2)O27

π*C7–H26

0.70

1.83804

0.01944

0.73

0.021

LP(1)O12

σ*C8–C13

6.30

1.95794

0.07355

0.96

0.070

LP(1)O12

σ*C10–C11

6.54

1.95794

0.03331

1.11

0.076

LP(1)O12

σ*C11–C17

0.77

1.95794

0.02024

1.10

0.026

LP(1)O12

σ*C13–O27

2.06

1.95794

0.01348

1.16

0.044

LP(2)O12

σ*C10–C11

25.17

1.95794

0.38783

0.36

0.088

LP(2)O12

σ*C13–O27

41.74

1.76210

0.24560

0.34

0.106

σC8–C9

σ*C8–C7

3.21

1.9767

0.01864

1.29

0.057

σC8–C13

σ*C7–C1

4.13

1.97727

0.02282

1.14

0.061

πC9–H28

π*C8–C7

3.36

1.96228

0.06368

0.55

0.038

πC9–H29

π*C10–C11

3.31

1.96216

0.38783

0.53

0.041

σC10–C14

σ*C11–O12

4.82

1.97139

0.03516

1.03

0.063

σC11–C17

σ*C10–C11

4.15

1.97581

0.03331

1.28

0.065

σH30–C14

σ*C10–C11

4.18

1.98112

0.03331

1.10

0.061

σC17–C16

σ*C11–O12

4.34

1.97651

0.03516

1.03

0.060

σC17–H33

σ*C10–C11

4.56

1.97906

0.03331

1.09

0.063

σC7–H26

σ*C8–C9

7.24

1.96715

0.02414

0.94

0.074

σC2–H18

σ*C1–C6

4.35

1.98162

0.02521

1.08

0.061

σC6–H25

σ*C1–C2

4.31

1.98170

0.02470

1.09

0.061

σC5–H24

σ*C6–C4

4.24

1.98119

0.02266

1.00

0.029

πC20–H21

π*C5–C4

4.04

1.98750

0.34063

0.53

0.045

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BMC Chemistry

ISSN: 2661-801X

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