Bảng 17 : 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 para
pK
a
µ
(D)
E
E∆
d
OH
(
0
A
)
d
CC
(
0
A
)
d
*
OH
(
0
A
)
d
CO1
(
0
A

CCO2
(
0
)
W
CCOO
(
0
)
W
CCOH
(
0
)
pK
a
1
µ
(D)
0.59 1
E
0.25 0.35 1
E∆
-0.25 -0.38 -1 1
d
OH
(
0
A
)

qC
6
-0.92 -0.41 -0.12 0.12 0.93 0.99 0.88 -0.95 -0.97 1
qC
7
0.89 0.59 0.02 -0.03 -0.78 -0.87 -0.74 0.82 0.85 -0.92 1
qO
2
-0.76 -0.64 0.07 -0.05 0.61 0.73 0.56 -0.66 -0.69 0.80 -0.97 1
qH
-0.69 0.01 -0.33 0.29 0.88 0.75 0.93 -0.85 -0.81 0.66 -0.44 0.23 1
Woco (
0
)
-0.89 -0.26 -0.26 0.23 0.99 0.95 1 -0.99 -0.98 0.90 -0.76 0.58 0.91 1
W
COH
(
0
)
-0.91 -0.29 -0.25 0.23 0.99 0.96 1 -0.99 -0.98 0.91 -0.78 0.60 0.90 1 1
W
CCO1
(
0
)
0.89 0.26 0.28 -0.25 -0.98 -0.91 -0.99 0.97 0.95 -0.86 0.71 -0.52 -0.93 -0.99 -0.99 1
W
CCO2
(

d
OH
(
0
A
)
d
CC
(
0
A
)
d*
OH
(
0
A
)
d
CO1
(
0
A
)
d
CO2
(
0
A
)

-C
2
H
5
4.64
2.332 0.975 1.484 2.261 1.360 1.216 -0.285 1.327 -0.734 0.299 121.739 105.422 113.128 125.133
-C(CH
3
)
3
4.66
2.421 0.975 1.484 2.261 1.360 1.216 -0.296 1.346 -0.738 0.299 121.743 105.428 113.095 125.162
- OH
4.54
1.847 0.975 1.479 2.260 1.361 1.217 -0.382 1.340 -0.734 0.299 121.665 105.366 113.120 125.215
- OCH
3
4.45
2.458 0.975 1.479 2.259 1.361 1.217 -0.399 1.370 -0.745 0.300 121.600 105.321 113.110 125.290
- NH
2
6.16
4.405 0.975 1.473 2.252 1.364 1.218 -0.497 1.411 -0.749 0.297 121.252 105.049 113.242 125.507
-N(CH
3
)
2
6.73
4.658 0.975 1.473 2.251 1.364 1.218 -0.539 1.470 -0.764 0.298 121.234 105.039 113.251 125.516
- F