Compound
L-C1 bond length
C1-N bond length
WBI (L-C1) L-C1 rotational barrier L-C1 BDEa
PA at O center
O′-1 1.38 1.35 1.32 24.34 30.51 -261.25
O′-2 1.36 1.37 1.45 35.04 34.63 -248.80
O′-3 1.35 1.37 1.49 33.71 48.57 -236.88
O′-4 1.37 1.36 1.40 19.64 36.39 -248.80
O′-5 1.39 1.34 1.32 14.11 30.25 -254.90
O′-6 1.38 1.35 1.36 16.85 32.65 -252.05
O′-7 1.38 1.36 1.41 20.97 28.60 -246.00
O′-8 1.38 1.36 1.43 22.56 29.09 -245.23
O′-9 1.37 1.36 1.44 25.95 43.45 -246.78
O′-10 1.41 1.32 1.22 8.12 32.28 -274.02
O′-11 1.40 1.34 1.27 12.46 29.71 -262.29
O′-12 1.41 1.36 1.22 ** 19.65 -260.73
O′-13 1.38 1.36 1.41 21.52 55.71 -256.82
O′-14 1.38 1.36 1.39 24.09 41.46 -250.85
O′-15 1.44 1.32 1.18 9.33 32.07 -266.04