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 5
QSPR models of Kc for Bis(2,2′-bipyridine)platinum(II)-N-base adducts reactions.
Models
Descriptors involved
C
a
t-test
Statistical parameters
Training set (N = 16)
Test set (N = 5)
R
cv
2
S
2
RMSE
Model IV Kc
Intercept
−51.133
−2.9682
0.89
0.74
23.33
1.16
0.53
3.18
(1/2) BETA (β) polarizability
0.0965
6.5208
Internal entropy at 300 K/no. of atoms in mo.
−3.7361
−2.6391
ESP-FNS3
106.17
5.3226
Min e-e REP-N
0.5821
4.5888
Model V Kc
Intercept
67.834
3.8027
0.74
0.44
11.61
2.58
0.77
2.23
BETA (β) polarizability
0.0164
2.8619
Internal entropy at 300 K/no. of atoms in mo.
−7.8412
−4.6956
Min Re. E-CN
−3.9563
−2.3851
Model VI Kc
Intercept
−98.836
−1.5907
0.75
0.55
8.7
2.64
0.81
2.53
Internal entropy at 300 K/no. of atoms in mo.
−6.9666
−4.1294
Avg. 1-e RI-C
−741.89
−1.7774
Max n-n Re.-CN
0.7650
1.9331
DPSA1D in CPSA
0.0170
1.8440
aC: the coefficients of the descriptors involved in the models, : the square of the regression correlation coefficient, : the cross-validated square of the regression correlation coefficient, : the -value for the regression, : the standard deviation of the regression.
