A QSPR Study for the Prediction of the pKa of N-Base Ligands and Formation Constant Kc of Bis(2,2′-bipyridine)Platinum(II)-N-Base Adducts Using Quantum Mechanically Derived Descriptors
Table 4
Molecular descriptors values involved in the QSPR models and predicted Kc values for Bis(2,2′-bipyridine)platinum(II)-N-base adducts reactions.
Comp. no.
DPSA1-D in CPSA
Int. entropy
ESP-FNSA3
Min e-e REP-N
BETA Pol.
Min Re. E-CN
Avg 1-e RI-C
Max n-n Re.-CN
Exp. Kc
Model IV Pre. Kc
Model V Pre. Kc
Model VI Pre. Kc
1a
101.94
2.7079
−0.1000
131.2770
−28.47
11.0890
0.0000E + 00
157.2510
2.700
3.1828
2.2619
4.3376
2
130.35
2.4482
−0.0810
131.1470
6.91
10.5260
−7.2350E − 04
157.3980
8.600
7.8093
7.1075
7.2795
3
149.83
2.8800
−0.1108
131.4820
33.70
10.4940
5.1936E − 07
157.2830
6.100
4.5208
4.2888
3.9780
4
216.70
2.8167
−0.1159
132.5050
84.58
10.6180
4.1645E − 05
157.0280
7.000
7.2678
5.1309
5.3312
5
45.10
3.1756
−0.0879
125.3510
13.48
11.0730
1.5784E− 03
157.3760
0.130
1.2985
−0.6526
−0.9633
6
61.70
3.1473
−0.1144
124.9290
44.92
11.0780
−1.5936E − 07
157.3900
0.420
−0.1410
0.0666
0.6984
7a
159.34
2.9009
−0.1551
132.4970
59.29
11.0750
1.6798E − 04
156.9030
0.720
1.5647
2.2465
3.5789
8
66.98
2.4303
−0.0970
130.8520
−21.34
11.0650
1.4414E − 03
156.8270
3.800
4.6372
4.6507
4.2829
9a
82.19
2.4327
−0.1034
131.2590
−14.11
11.0710
4.3553E − 04
157.1140
9.000
4.5363
4.7271
5.4907
10
50.59
2.9265
−0.0670
126.4770
−55.00
11.1310
−1.6359E − 05
156.5620
0.510
1.7989
−0.0543
1.4260
11
97.85
2.9292
−0.1397
132.6640
−18.38
11.0550
2.7492E − 03
156.6200
0.140
−0.5596
0.8269
0.2038
12a
152.49
2.6136
−0.1088
130.9570
−0.021
11.0830
−3.1001E − 07
157.0540
5.400
3.7888
3.4930
5.7044
13b
—
—
—
—
—
—
—
—
—
—
—
—
14
154.02
3.1831
−0.1271
127.1010
68.32
10.5540
−8.2424E − 05
159.2140
2.100
0.7716
2.2433
3.4761
15
40.09
3.3032
−0.1669
140.9640
−10.75
11.0700
1.7900E − 03
157.9870
0.130
0.3506
−2.0398
−1.6271
16
84.92
3.1387
−0.2321
135.7030
206.26
10.9990
−1.3541E − 03
155.2190
0.590
1.4546
3.0979
0.4967
17
126.62
2.8740
−0.0974
131.5120
−55.20
10.5360
3.5327E − 04
157.2230
0.540
1.6894
2.7082
3.3170
18a
101.25
2.9361
−0.1388
131.5760
−100.44
11.0590
−1.7656E − 03
156.0350
0.130
−5.0899
−0.5915
3.1158
19
105.84
3.2014
−0.1071
128.8170
4.00
10.6630
6.5902E − 04
155.8870
0.100
0.7196
0.6116
−0.5665
20
137.24
3.1625
−0.1072
130.0300
−38.43
10.6630
4.1303E − 06
157.0020
0.210
−0.4779
0.2191
1.5778
21
135.54
2.8629
−0.1047
131.6770
−79.47
10.6040
1.6487E − 03
156.2280
0.190
−0.1194
2.1270
1.8236
22
143.20
3.0683
−0.0898
131.7610
−100.11
10.5380
7.1287E − 04
154.6840
0.210
−0.2504
0.4383
0.0360
aCompounds in the test set.
bCompound 13 is an outlier in all the Kc model.