Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study

Table 7

Fukui functions (𝑓_𝑘⁺, 𝑓_𝑘⁻), local softness (𝑠_𝑘⁺, 𝑠_𝑘⁻), and local electrophilicity indices (𝜔_𝑘⁺, 𝜔_𝑘⁻) for selected atomic sites of CPPC, using Mulliken population analysis at B3LYP/LANL2DZ level.

CPPC	𝑓𝑘^+	𝑓𝑘^−	𝑠𝑘^+	𝑠𝑘^−	𝜔𝑘^+	𝜔𝑘^−
N6	0.063725	0.047259	0.013319	0.009877	0.254798	0.18896
C11	0.088784	0.050459	0.018556	0.010546	0.354994	0.201755
N13	0.016223	0.049147	0.003391	0.010272	0.064866	0.196509
N14	0.023381	0.043409	0.004887	0.009072	0.093487	0.173567
H15	0.018967	0.032456	0.003964	0.006783	0.075838	0.129772
CPPC (full)	𝑓𝑘^+	𝑓𝑘^−	𝑠𝑘^+	𝑠𝑘^−	𝜔𝑘^+	𝜔𝑘^−
C1	0.037085	0.053511	0.007751	0.011184	0.148281	0.213958
C2	0.079194	0.038498	0.016552	0.008046	0.316649	0.15393
C3	0.037105	0.018265	0.007755	0.003817	0.148361	0.073031
C4	0.056432	0.033863	0.011794	0.007077	0.225638	0.135398
C5	0.046093	0.054106	0.009633	0.011308	0.184298	0.216337
N6	0.063725	0.047259	0.013319	0.009877	0.254798	0.18896
H7	0.05017	0.048264	0.010486	0.010087	0.2006	0.192979
H8	0.024605	0.022564	0.005142	0.004716	0.098381	0.09022
H9	0.025706	0.012418	0.005373	0.002595	0.102783	0.049652
H10	0.048308	0.046734	0.010096	0.009767	0.193155	0.186861
C11	0.088784	0.050459	0.018556	0.010546	0.354994	0.201755
O12	0.10292	0.103102	0.02151	0.021548	0.411515	0.412243
N13	0.016223	0.049147	0.003391	0.010272	0.064866	0.196509
N14	0.023381	0.043409	0.004887	0.009072	0.093487	0.173567
H15	0.018967	0.032456	0.003964	0.006783	0.075838	0.129772
C16	0.07141	0.083266	0.014925	0.017403	0.285526	0.332931
C17	−0.01717	−0.0153	−0.00359	−0.0032	−0.06865	−0.06118
C18	0.000227	−0.00052	4.74𝐸−05	−0.00011	0.000908	−0.00206
C19	0.000575	0.001021	0.00012	0.000213	0.002299	0.004082
C20	−0.02038	−0.0215	−0.00426	−0.00449	−0.08147	−0.08597
H21	0.03456	0.04074	0.007223	0.008515	0.138185	0.162895
H22	0.039332	0.053361	0.00822	0.011152	0.157265	0.213359
H23	0.02873	0.033782	0.006005	0.00706	0.114874	0.135074
H24	0.028555	0.033136	0.005968	0.006925	0.114174	0.132491
H25	0.029499	0.033406	0.006165	0.006982	0.117949	0.133571
H26	0.025818	0.029323	0.005396	0.006129	0.103231	0.117245
H27	0.034231	0.046674	0.007154	0.009755	0.136869	0.186621
H28	0.025909	0.028557	0.005415	0.005968	0.103595	0.114182