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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