Inhibition of Aluminium Corrosion in 1.0 M HCl by Caffeine: Experimental and DFT Studies

Table 5

Local parameters of Caffeine.

Atom
1 C	0.4259	0.4753	0.5423	−0.0494	−0.0670	−0.0192	−0.0261	0.7370	1.3568
2 C	0.1933	0.2179	0.3044	−0.0247	−0.0864	−0.0096	−0.0336	0.2855	3.5029
3 C	0.5084	0.6324	0.6942	−0.1240	−0.0618	−0.0482	−0.0240	2.0059	0.4985
4 C	0.7588	0.7852	0.8159	−0.0264	−0.0307	−0.0103	−0.0119	0.8595	1.1634
5 C	0.0637	0.2199	0.2809	−0.1562	−0.0610	−0.0608	−0.0237	2.5623	0.3903
6 H	0.0638	0.1695	0.2487	−0.1058	−0.0792	−0.0411	−0.0308	1.3351	0.7490
7 N	−0.5530	−0.5740	−0.5772	0.0213	0.0029	0.0083	0.0011	7.2401	0.1381
8 N	−0.5700	−0.5900	−0.5595	0.0198	−0.0302	0.0077	−0.0117	−0.6565	−1.5233
9 N	−0.4880	−0.4840	−0.5009	−0.0042	0.0168	−0.0016	0.0065	−0.2478	−4.0357
10 C	−0.2910	−0.3150	−0.3382	0.0239	0.0235	0.0093	0.0091	1.0177	0.9826
11 H	0.1754	0.1982	0.2316	−0.0228	−0.0335	−0.0089	−0.013	0.6820	1.4663
12 H	0.1284	0.1773	0.2196	−0.0489	−0.0423	−0.0190	−0.0165	1.1562	0.8649
13 H	0.1273	0.1772	0.2196	−0.0499	−0.0423	−0.0194	−0.0165	1.1787	0.8484
14 C	−0.3010	−0.3220	−0.3500	0.0208	0.0282	0.0081	0.0110	0.7355	1.3597
15 H	0.1389	0.1977	0.2396	−0.0588	−0.0420	−0.0229	−0.0163	1.4000	0.7143
16 H	0.1410	0.1816	0.2391	−0.0407	−0.0575	−0.0158	−0.0224	0.7072	1.4140
17 H	0.1690	0.1816	0.2391	−0.0126	−0.0575	−0.0049	−0.0224	0.2187	4.5734
18 C	−0.2960	−0.3150	−0.3700	0.0195	0.0546	0.0076	0.0213	0.3568	2.8029
19 H	0.1811	0.1990	0.2571	−0.0179	−0.0581	−0.0070	−0.0226	0.3081	3.2461
20 H	0.1049	0.1991	0.2301	−0.0942	−0.0310	−0.0366	−0.0120	3.0417	0.3288
21 H	0.1069	0.1662	0.2300	−0.0593	−0.0638	−0.0231	−0.0248	0.9297	1.0756
22 O	−0.6400	−0.5400	−0.4402	−0.0994	−0.1002	−0.0387	−0.0390	0.9928	1.0072
23 O	−0.5990	−0.5270	−0.4107	−0.0728	−0.1159	−0.0283	−0.0451	0.6276	1.5933
24 N	−0.5490	−0.5110	−0.4456	−0.0374	−0.0657	−0.0145	−0.0256	0.5691	1.7573