Table 2.

Mulliken charges computed for each atom of compound 1-R using HF and B3LYP methods. For both methods, the 6–31 G* basis set was used for carbon, nitrogen, oxygen and hydrogen atoms, while the LanL2DZ basis set was used for the ruthenium atom. The figure depicts the geometry of compound 1-R showing carbon atoms (cyan), oxygen (red), nitrogen (blue), ruthenium (brown) and hydrogen(white ). Indices used in the Table for each atom are also depicted

Index	Atom	HF	B3LYP	Atom Label
1	N	−0.94	−0.67
2	C	0.89	0.53
3	O	−0.56	−0.41
4	C	−0.13	−0.08
5	C	−0.03	0.08
6	C	0.34	0.24
7	N	−0.94	−0.64
8	Ru	0.54	0.20
9	C	0.41	0.26
10	O	−0.30	−0.26
11	C	−0.27	−0.13
12	C	−0.22	−0.18
13	C	−0.20	−0.12
14	C	−0.30	−0.19
15	C	−0.16	−0.10
16	C	−0.06	0.03
17	C	0.32	0.25
18	C	−0.26	−0.20
19	C	−0.19	−0.13
20	C	−0.17	−0.19
21	C	−0.25	−0.16
22	C	0.87	0.51
23	O	−0.59	−0.44
24	C	−0.21	−0.07
25	C	0.00	0.14
26	C	0.35	0.24
27	N	−0.78	−0.52
28	C	−0.10	−0.15
29	C	−0.30	−0.16
30	C	0.12	0.04
31	H	0.42	0.34
32	H	0.23	0.17
33	H	0.22	0.16
34	H	0.23	0.18
35	H	0.23	0.17
36	H	0.25	0.19
37	H	0.20	0.13
38	H	0.19	0.12
39	H	0.19	0.12
40	H	0.26	0.17
41	H	0.23	0.15
42	H	0.22	0.17
43	H	0.28	0.19