International Scholarly Research Notices

Research Article

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

1^a	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
7^a	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
9^a	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
12^a	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
13^b	—	—	—	—	—	—	—	—	—	—	—	—
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
18^a	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.