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 1

Molecular descriptors values involved in the QSPR models for N-bases and predicted pKa values.


Comp. no.	HNMVF	FNSA3	FPSA1	MNRI-C	MERI-C	HDSA1/TMSA	WPSA2		ESP-HDCA1/TMSA	Exp. pKa	Model I pKa	Model II pKa	Model III pKa

1	3.2116E + 03	−0.0121	0.6971	0.0236	0.0255	0.0000	67.2803	0.0306	0.0000	5.1700	5.3301	5.2767	4.7608
2^a	3.2085E + 03	−0.0126	0.7220	0.0268	0.0298	0.0927	94.9803	0.0310	0.0175	5.6800	5.2118	5.8955	5.9027
3	3.2070E + 03	−0.0106	0.7566	0.0238	0.0254	0.0996	146.4419	0.0308	0.0176	6.0000	6.4286	6.6858	6.5446
4	3.2163E + 03	−0.0177	0.8605	0.0248	0.0283	0.0962	148.5683	0.0330	0.0197	6.4700	6.2635	5.5030	4.4868
5^a	3.2047E + 03	−0.0228	0.5736	0.0246	0.0313	0.0000	45.5035	0.0339	0.0000	1.4500	0.7797	3.5730	1.4487
6	3.2032E + 03	−0.0208	0.6012	0.0227	0.0329	0.0000	84.2644	0.0325	0.0000	1.9000	1.7858	2.4557	2.0669
7	3.2167E + 03	−0.0284	0.7932	0.0270	0.0298	0.0825	99.7973	0.0866	0.0228	3.2300	2.5117	2.8526	1.3664
8^a	3.2087E + 03	−0.0109	0.6039	0.0236	0.0222	0.0000	117.2082	0.0311	0.0000	4.8000	4.2731	5.5081	5.1457
9	3.2038E + 03	−0.0111	0.6304	0.0181	0.0201	0.0000	133.0226	0.0319	0.0000	5.4000	4.9922	5.9022	5.0948
10	3.2124E + 03	−0.0186	0.6039	0.0283	0.0359	0.0000	27.6513	0.0356	0.0000	2.3300	2.0476	2.2486	2.7407
11	3.1506E + 03	−0.0184	0.7204	0.0367	0.0353	0.0000	64.1077	0.0426	0.0000	1.3000	1.6466	1.5161	2.8224
12	3.2027E + 03	−0.0146	0.7057	0.0145	0.0180	0.0000	244.6293	0.0311	0.0000	4.8200	5.4933	4.8015	4.0070
13	3.5371E + 03	−0.0258	0.6914	0.0197	0.0246	0.2577	143.8780	0.0564	0.1023	9.7500	9.2987	9.9944	8.0521
14	3.4841E + 03	−0.0386	0.6667	0.0257	0.0359	0.3736	419.7091	0.0840	0.1063	3.3000	4.1432	3.5748	4.3398
15^a	3.4711E + 03	−0.0442	0.5711	0.0383	0.0474	0.1807	59.1654	0.0808	0.0538	0.6000	0.0191	0.6357	−1.2911
16	3.5160E + 03	−0.0330	0.6513	0.0439	0.0373	0.2588	139.8377	0.0842	0.0976	4.5800	4.3433	4.5739	5.4486
17	3.2125E + 03	−0.0100	0.7168	0.0254	0.0314	0.0972	129.9713	0.0307	0.0199	5.9600	5.9760	4.9171	6.8860
18	3.2150E + 03	−0.0256	0.6869	0.0282	0.0338	0.0788	83.5174	0.0903	0.0209	1.2500	1.5557	1.5127	2.0909
19^a	3.2055E + 03	−0.0272	0.6545	0.0226	0.0252	0.0905	158.3118	0.0890	0.0164	2.2100	2.3704	1.7022	2.9931
20	3.1934E + 03	−0.0255	0.6964	0.0226	0.0226	0.0874	163.0047	0.0833	0.0168	3.2600	2.4503	2.7545	2.7138
21	3.2156E + 03	−0.0195	0.7263	0.0274	0.0334	0.0962	127.2344	0.0461	0.0191	3.0600	3.6848	3.5426	3.8711
22	3.2076E + 03	−0.0081	0.7258	0.0245	0.0246	0.0895	186.8004	0.0233	0.0162	6.7100	6.5386	6.3780	7.1975

^aCompounds in the test set.