New thiophene derivatives: chemoselective synthesis, antitumor effectiveness, structural characterization, DFT calculations, Hirshfeld surface, and Fukui function analysis

Bin Muhsinah, Abdullatif; Alharbi, Mohammed M.; Kheder, Nabila A.; Soliman, Saied M.; Ghabbour, Hazem A.; Mahmoud, Naglaa S.; Elhaty, Ismail A.; Mabkhot, Yahia N.

doi:10.1186/s13065-024-01346-5

Table 4 Fukui analysis of thiophene 5 and 8

From: New thiophene derivatives: chemoselective synthesis, antitumor effectiveness, structural characterization, DFT calculations, Hirshfeld surface, and Fukui function analysis

Thiophene 5					Thiophene 8
Atom	f_k⁻	f_k⁺	f_k⁰	Δf(r)	Atom	f_k⁻	f_k⁺	f_k⁰	Δf(r)
C1	0.1712	0.0248	0.098	-0.1464	C1	0.1295	0.0824	0.1059	-0.0471
C2	-0.1053	0.0111	0.0471	-0.0942	C2	0.0166	-0.0731	0.0282	0.0565
C3	0.0012	0.1289	0.0651	0.1277	C3	0.1018	0.0333	0.0675	-0.0686
C4	0.0521	0.0369	0.0445	-0.0151	C4	-0.0033	0.1249	0.0608	0.1215
S5	0.0521	0.0862	0.0692	0.0341	S5	0.0627	0.1174	0.0901	0.0546
C6	-0.0152	0.022	0.0034	0.0069	C6	-0.02	0.0386	0.0093	0.0186
O7	0.0539	0.0432	0.0485	-0.0107	O7	0.0574	0.0568	0.0571	-0.0006
O8	0.0225	0.0134	0.018	-0.0091	O8	0.0239	0.0204	0.0222	-0.0034
N9	0.1328	-0.0055	0.0636	-0.1273	N9	0.1475	-0.0043	0.0716	-0.1432
C10	-0.0223	0.0138	0.0042	-0.0085	C10	-0.0196	0.0258	0.0031	0.0062
C11	0.0445	0.0206	0.0325	-0.0239	C11	0.0375	0.0309	0.0342	-0.0066
C12	0.0084	0.0155	0.0119	0.0071	C12	0.0145	0.0216	0.018	0.0071
C13	0.0827	0.0647	0.0737	-0.0181	C13	0.0795	0.0788	0.0792	-0.0008
C14	0.0081	0.0112	0.0097	0.0031	C14	0.0084	0.013	0.0107	0.0046
C15	0.045	0.0201	0.0325	-0.0249	C15	0.034	0.0271	0.0305	-0.0069
C16	0.0059	-0.0324	0.0133	0.0265	C16	-0.0287	-0.0051	0.0169	-0.0236
C17	0.0133	-0.001	0.0062	-0.0123	C17	0.0007	0.0086	0.0046	0.0079
C18	0.0054	0.0077	0.0065	0.0023	C18	0.0161	0.0102	0.0132	-0.0059
C19	0.0243	0.0206	0.0225	-0.0037	C19	0.0347	0.0253	0.03	-0.0094
C20	0.0083	0.0142	0.0113	0.0059	C20	0.0107	0.0071	0.0089	-0.0037
C21	0.0132	-0.0035	0.0049	-0.0098	C21	0.0064	0.013	0.0097	0.0066
C22	0.0063	0.0289	0.0176	0.0226	C22	-0.011	0.0441	0.0165	0.0331
C23	0.0169	-0.0191	0.0011	0.0022	O23	0.0717	0.069	0.0703	-0.0027
C24	0.0326	0.0954	0.064	0.0628	C24	-0.0066	-0.0049	0.0058	-0.0017
O25	0.0432	0.0679	0.0555	0.0247	C25	-0.0033	-0.0033	0.0033	0
N26	0.0523	0.0359	0.0441	-0.0163	C26	-0.0032	-0.0025	0.0029	-0.0007
C27	-0.0088	-0.0054	0.0071	-0.0034	H27	0.0218	0.0321	0.027	0.0103
C28	-0.0072	-0.0055	0.0064	-0.0017	H28	0.0152	0.0148	0.015	-0.0004
C29	-0.0039	-0.002	0.003	-0.0019	H29	0.0229	0.0203	0.0216	-0.0026
C30	-0.0026	-0.0021	0.0024	-0.0005	H30	0.0212	0.0209	0.0211	-0.0003
H31	0.0189	0.0123	0.0156	-0.0067	H31	0.0215	0.0185	0.02	-0.003
H32	0.0136	0.0092	0.0114	-0.0044	H32	0.0078	0.0027	0.0053	-0.0051
H33	0.0217	0.0167	0.0192	-0.005	H33	0.0042	0.0035	0.0038	-0.0007
H34	0.0206	0.0176	0.0191	-0.003	H34	0.0154	0.0139	0.0146	-0.0015
H35	0.0207	0.0156	0.0182	-0.0051	H35	0.0157	0.0148	0.0152	-0.001
H36	0.0072	0.0017	0.0045	-0.0056	H36	0.0156	0.0139	0.0147	-0.0017
H37	0.0004	-0.0002	0.0001	-0.0002	H37	0.004	0.0023	0.0032	-0.0016
H38	0.0121	0.0111	0.0116	-0.001	H38	0.0061	0.0175	0.0118	0.0114
H39	0.0134	0.0131	0.0132	-0.0004	H39	0.0048	0.0078	0.0063	0.003
H40	0.0129	0.0125	0.0127	-0.0004	H40	0.0239	0.0204	0.0221	-0.0035
H41	0.0034	0.0035	0.0034	0.0001	H41	0.0103	0.0092	0.0098	-0.0011
H42	0.0009	0.0105	0.0057	0.0096	H42	0.0102	0.0088	0.0095	-0.0014
H43	0.0111	0.0107	0.0109	-0.0004	H43	0.0163	0.0161	0.0162	-0.0002
H44	0.0156	0.018	0.0168	0.0024	H44	0.003	0.0035	0.0032	0.0005
H45	0.019	0.0509	0.035	0.0319	H45	0.0023	0.0031	0.0027	0.0007
H46	0.0076	0.0081	0.0078	0.0005
H47	0.0163	0.0216	0.0189	0.0053
H48	-0.0018	0.0057	0.0019	0.0039
H49	0.0139	0.0266	0.0202	0.0127
H50	0.009	0.0078	0.0084	-0.0012
H51	0.0087	0.0074	0.0081	-0.0013
H52	0.0146	0.0137	0.0142	-0.0009
H53	0.0026	0.0016	0.0021	-0.001
H54	0.0029	0.002	0.0024	-0.0009

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ISSN: 2661-801X

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