Skip to main content
. 2021 Jul 9;7(7):e07529. doi: 10.1016/j.heliyon.2021.e07529

Table 3.

Second order perturbation theory analysis of Fock matrix in NBO basis of 2CQ3CALD.

Donor Type ED/e (qi) Acceptor Type ED/e (qi) E (2)a
 E(j)-E(i)b
 F(I,j)c
kcal/mol a.u. a.u.
N 1 - C 2 σ 1.98622 N 1 - C 10 σ∗ 0.02673 0.85 1.32 0.03
C 5 - C 10 π∗ 0.49095 0.56 0.85 0.022
C 9 - C 10 σ∗ 0.02448 3.19 1.37 0.059
N 1 - C 2 π 1.76831 N 1 - C 2 π∗ 0.393 1.38 0.26 0.018
N 1 - C 10 σ∗ 0.02673 1.63 0.8 0.034
C 3 - C 4 σ∗ 0.01935 0.54 0.82 0.02
C 5 - C 10 π∗ 0.49095 24.82 0.33 0.087
N 1 - C 10 σ 1.97414 N 1 - C 2 σ∗ 0.0315 1.09 1.28 0.033
C 2 -Cl 13 σ∗ 0.05625 3.24 0.95 0.05
C 5 - C 10 π∗ 0.49095 1.13 0.83 0.031
C 8 - C 9 σ∗ 0.01168 1.16 1.35 0.035
C 2 - C 3 σ 1.97329 N 1 - C 2 σ∗ 0.0315 0.91 1.18 0.029
C 11 - O 12 π∗ 0.0768 0.53 0.73 0.018
C 2 -Cl 13 σ 1.98474 N 1 - C 2 π∗ 0.393 1.57 0.67 0.032
C 3 - C 4 σ∗ 0.01935 2.18 1.23 0.046
C 3 - C 4 σ 1.97244 C 2 -Cl 13 σ∗ 0.05625 3.49 0.83 0.049
C 4 - H 14 σ∗ 0.01435 0.68 1.1 0.024
C 11 - O 12 σ∗ 0.00357 1.09 1.29 0.034
C 3 - C 4 π 1.71236 N 1 - C 2 σ∗ 0.0315 1.21 0.76 0.029
N 1 - C 2 π∗ 0.393 19.01 0.23 0.061
C 2 -Cl 13 σ∗ 0.05625 1.46 0.42 0.024
C 11 - O 12 π∗ 0.0768 11.79 0.3 0.056
C 3 - C 11 σ 1.9814 N 1 - C 2 σ∗ 0.0315 1.97 1.14 0.043
N 1 - C 2 π∗ 0.393 0.75 0.62 0.021
C 4 - C 5 σ∗ 0.01969 1.91 1.2 0.043
C 4 - C 5 σ 1.97415 C 3 - C 11 σ∗ 0.06547 3.29 1.08 0.054
C 5 - C 6 σ∗ 0.02123 3.17 1.24 0.056
C 5 - C 10 σ∗ 0.04367 3.2 1.24 0.056
C 4 - H 14 σ 1.97768 C 2 - C 3 σ∗ 0.04983 3.34 0.98 0.052
C 5 - C 10 σ∗ 0.04367 4.14 1.07 0.06
C 5 - C 6 σ 1.97363 N 1 - C 10 σ∗ 0.02673 2.92 1.18 0.052
C 5 - C 10 σ∗ 0.04367 3.54 1.23 0.059
C 7 - H 16 σ∗ 0.01196 2.05 1.11 0.043
C 5 - C 10 σ 1.9676 N 1 - C 10 σ∗ 0.02673 1.47 1.19 0.037
C 4 - C 5 σ∗ 0.01969 3.24 1.22 0.056
C 5 - C 10 π 1.50101 N 1 - C 2 π∗ 0.393 14.52 0.2 0.05
N 1 - C 10 σ∗ 0.02673 1.4 0.74 0.033
C 3 - C 4 π∗ 0.27314 20.03 0.27 0.07
C 6 - C 7 σ 1.98163 C 4 - C 5 σ∗ 0.01969 3.26 1.21 0.056
C 5 - C 6 σ∗ 0.02123 2.29 1.22 0.047
C 8 - H 17 σ∗ 0.01142 2.07 1.11 0.043
C 6 - C 7 π 1.71569 C 5 - C 10 π∗ 0.49095 16.21 0.27 0.063
C 6 - H 15 σ 1.98145 C 7 - C 8 σ∗ 0.014 3.37 1.04 0.053
C 7 - C 8 σ 1.98194 C 6 - C 7 σ∗ 0.01217 1.85 1.22 0.042
C 6 - H 15 σ∗ 0.01262 2.4 1.1 0.046
C 9 - H 18 σ∗ 0.01142 2.28 1.11 0.045
C 7 - H 16 σ 1.98211 C 5 - C 6 σ∗ 0.02123 3.51 1.05 0.054
C 8 - C 9 σ 1.97956 N 1 - C 10 σ∗ 0.02673 3.68 1.18 0.059
C 7 - C 8 σ∗ 0.014 1.72 1.21 0.041
C 7 - H 16 σ∗ 0.01196 2.2 1.11 0.044
C 8 - C 9 π 1.70898 C 5 - C 10 π∗ 0.49095 19.57 0.27 0.068
C 8 - H 17 σ 1.9814 C 6 - C 7 σ∗ 0.01217 3.32 1.06 0.053
C 9 - C 10 σ 1.97373 N 1 - C 2 σ∗ 0.0315 2.68 1.16 0.05
N 1 - C 2 π∗ 0.393 0.77 0.64 0.022
C 5 - C 10 σ∗ 0.04367 3.45 1.23 0.058
C 8 - H 17 σ∗ 0.01142 2.03 1.11 0.043
C 9 - H 18 σ 1.97913 N 1 - C 10 σ∗ 0.02673 0.55 1 0.021
C 5 - C 10 σ∗ 0.04367 4.43 1.05 0.061
C 11 - O 12 σ 1.99642 C 3 - C 4 σ∗ 0.01935 1.25 1.58 0.04
C 11 - O 12 π 1.98331 C 2 - C 3 σ∗ 0.04983 0.81 0.85 0.024
C 3 - C 4 π∗ 0.27314 3.47 0.42 0.037
C 11 - H 19 σ 1.98586 C 2 - C 3 σ∗ 0.04983 2.55 0.99 0.045
C 3 - C 4 π∗ 0.27314 0.97 0.57 0.022
N 1 LP (1) 1.87257 C 2 - C 3 σ∗ 0.04983 10.04 0.78 0.081
C 5 - C 10 σ∗ 0.04367 9.23 0.87 0.082
C 5 - C 10 π∗ 0.49095 1.37 0.35 0.022
O 12 LP (2) 1.87741 C 3 - C 11 σ∗ 0.06547 19.93 0.66 0.104
C 11 - H 19 σ∗ 0.06151 21.37 0.62 0.104
Cl 13 LP (1) 1.99151 N 1 - C 2 σ∗ 0.0315 0.92 1.4 0.032
C 2 - C 3 σ∗ 0.04983 0.94 1.37 0.032
Cl 13 LP (2) 1.95141 C 3 - C 4 π∗ 0.27314 0.79 0.33 0.015
Cl 13 LP (3) 1.86398 N 1 - C 2 π∗ 0.393 27.21 0.29 0.085
C 2 -Cl 13 σ∗ 0.05625 0.74 0.48 0.017
N 1 - C 2 π∗ 0.393 N 1 - C 10 σ∗ 0.02673 2.44 0.54 0.071
C 2 -Cl 13 σ∗ 0.05625 9.57 0.19 0.08
C 3 - C 11 σ∗ 0.06547 0.76 0.43 0.034
C 5 - C 10 π∗ 0.49095 37.68 0.07 0.069
C 3 - C 4 π∗ 0.27314 C 2 -Cl 13 σ∗ 0.05625 1.11 0.12 0.025
C 3 - C 4 σ∗ 0.01935 2.48 0.49 0.081
a

E2 means energy of hyper conjugative interaction (stabilization energy).

b

E(j)-E(i) is the energy difference between donor i and acceptor j.

c

F (i,j) is the Fock matrix element between i and j NBO orbital's.