Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for Organic Photovoltaics

Table 2

Condensed Fukui functions calculated by using the CHIH(small) model chemistry and through the AOMIX molecular analysis program.

Atom	𝑓^+𝑘	𝑓^−𝑘	𝑓^0𝑘
1 S	0.0099	0.2253	0.1176
2 O	0.0022	0.2999	0.1511
3 N	0.1758	0.0071	0.0915
4 N	0.1794	0.0025	0.0910
5 C	0.1486	0.0023	0.0755
6 C	0.1533	0.0028	0.0781
7 C	0.0009	0.0070	0.0039
8 C	0.0028	0.0018	0.0023
9 C	0.0026	0.0028	0.0027
10 C	0.0012	0.0155	0.0083
11 H	0.0003	0.0001	0.0002
12 C	0.0046	0.0079	0.0062
13 H	0.0006	0.0006	0.0006
14 C	0.0318	0.0572	0.0445
15 H	0.0001	0.0003	0.0002
16 H	0.0002	0.0001	0.0002
17 H	0.0003	0.0004	0.0004
18 C	0.0011	0.0042	0.0026
19 C	0.0295	0.0269	0.0282
20 C	0.0333	0.0057	0.0195
21 C	0.0045	0.0015	0.0030
22 H	0.0008	0.0003	0.0005
23 C	0.0016	0.0177	0.0096
24 H	0.0004	0.0001	0.0003
25 C	0.0387	0.0345	0.0361
26 H	0.0001	0.0004	0.0002
27 H	0.0001	0.0001	0.0001
28 H	0.0004	0.0002	0.0003