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Table 4 Second-order perturbation analysis interactions in C14 H13 Br N2 O2

From: Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one

Donor (i) Acceptor (j) E(2) εi− εj F(i, j)
NBO type occupation NBO type occupation kcal.mol−1 a.u. a.u.
O1 LP 1.79161 C1–C2 π* 0.25875 44.40 0.36 0.114
N1 LP 1.52345 C5–C6 π* 0.32998 38.56 0.31 0.101
C1–C2 π 1.76788 O2–C3 π* 0.32146 32.54 0.28 0.087
N1 LP 1.52345 N2–C4 π* 0.46366 31.65 0.28 0.084
C5–C6 π 1.76975 N2–C4 π* 0.46366 29.85 0.27 0.085
C2–H2 σ 1.96995 C13–C14 π* 0.35711 22.20 4.36 0.304
C11–C12 π 1.65057 C9–C10 π* 0.37373 21.06 0.29 0.070
C9–C10 π 1.62726 C11–C12 π* 0.32589 20.12 0.28 0.068
C13–C14 σ 1.67945 C11–C12 π* 0.32589 20.03 0.30 0.070
C13–C14 σ 1.67945 C9–C10 π* 0.37373 17.75 0.30 0.067
O2 LP 1.90100 C3–C4 σ* 0.05429 16.30 0.75 0.100
N2–C4 π 1.83133 O2–C3 π* 0.32146 15.55 0.31 0.064
C9–C10 π 1.62726 C1–C2 π* 0.25875 14.87 0.29 0.060
N2–C4 π 1.83133 C5–C6 π* 0.32998 13.19 0.34 0.062
O2 LP 1.90100 O1–HO1 σ* 0.03204 12.68 1.12 0.108
O2 LP 1.90100 C2–C3 σ* 0.04207 12.25 0.80 0.090
C1–C2 π 1.76788 C9–C10 π* 0.37373 9.46 0.29 0.049
  1. E(2) is the hyper conjugative interaction energy, εi − εj the energy difference between i and j NBO orbitals and F(i, j) the Fock matrix element between i and j NBO orbital
  2. LP lone pair