Bảng 6 : Hệ số tương quan giữa các tính chất lượng tử đến tính axit của các phân tử axit benzoic chứa nhóm thế ở vị trí octo
pK
a
E
E∆ ∆
H
µ
(D)
qC
6
qC
7
qO
2
q
H
d
OH
(
0
A
)
d
CC
(
0
A
)
d
*
OH

W
CCO2
(
0
)
W
CCOO
(
0
)
W
CCOH
(
0
)
pK
a
1
E 0.86 1
E∆
-0.41 0.09 1
∆
H
-0.75 -0.82 -0.12 1

µ
(D)
-0.63 -0.68 0.02 0.32 1
qC
6

d
CO1
(
0
A
)
0.08 0.47 0.70 -0.23 -0.69 -0.36 0.34 -0.78 0.70 -0.85 -0.68 -0.38 1
d
CO2
(
0
A
)
-0.39 0.12 1 -0.15 0.01 -0.48 0.40 -0.29 0.66 -0.64 -0.46 -0.28 0.71 1
Woco (
0
) -0.62 -0.79 -0.36 0.93 0.50 0.92 -0.88 0.08 -0.12 0.64 0.94 0.97 -0.55 -0.38 1
W
COH
(
0
) -0.51 -0.60 -0.31 0.89 0.33 0.91 -0.79 0.00 0.12 0.41 0.80 0.99 -0.42 -0.33 0.96 1
W
CCO1
(
0
) 0.71 0.46 -0.42 -0.78 0.05 -0.59 0.59 0.66 -0.57 0.15 -0.34 -0.65 -0.41 -0.40 -0.52 -0.59 1
W
CCO2
(

(
0
A
)
d*
OH
(
0
A
)
W
oco
(
0
)
W
COH
(
0
)
1
CCO
W
(
0
)
W
CCOO
(
0

3
3.78 -362682.447 15029.253 -346.528 2.669 -0.447 1.244 1.358 2.161 110.253 107.546 122.547 0.680 12.763
- COOH
3.38 -409047.696 15044.940 -358.275 1.586 -0.212 1.242 1.493 2.250 121.329 105.075 112.264 1.715 3.487
- NH
2
2.05 -311260.343 15034.273 -361.356 3.357 -0.332 1.277 1.489 2.236 121.363 104.720 115.142 0.006 0
- N(CH
3
)
2
5.25 -335922.585 15036.155 -367.019 1.989 -0.286 1.259 1.487 2.247 121.101 105.140 112.118 0.790 1.964
- F
3.26 -360595.958 15041.803 -355.150 1.835 -0.296 1.265 1.487 2.244 120.964 105.104 112.142 0.654 1.771
- Cl
3.60 -385264.298 15043.685 -354.801 1.769 -0.339 1.259 1.484 2.240 120.755 104.997 112.545 2.072 3.952
- Br
3.58 -409932.325 15045.568 -356.850 1.836 -0.337 1.260 1.484 2.240 120.746 105.008 112.542 2.100 3.962
- CN
2.98 -456241.431 15066.903 -358.363 2.498 -0.357 1.302 1.487 2.238 120.840 104.675 111.930 0.012 0.091
- NO
2
3.17 -382386.098 15033.018 -348.714 2.707 -0.112 1.217 1.496 2.276 122.730 105.638 112.133 3.740 3.203
40