Research Article

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

Table 8

Fukui functions ( , ), local softness ( , ), and local electrophilicity indices ( , ) for selected atomic sites of isoniazid, using Mulliken population analysis at B3LYP/LANL2DZ level.

ISO

N60.0871840.0756850.0175940.0152730.3341070.29004
C110.0450660.1053310.0090940.0212560.1727020.403649
O120.1254550.0977780.0253170.0197320.4807690.374705
N130.104399−0.090590.021068−0.018280.400078−0.34714
H140.072280.0272230.0145860.0054940.2769910.104324
H150.0458760.0536310.0092580.0108230.1758060.205525
H160.0665340.0589460.0134270.0118950.2549720.225893
N17−0.078240.12441−0.015790.025106−0.299820.476764

ISO (full)

C10.0703320.0745310.0141930.015040.2695260.285618
C20.0864390.0653080.0174430.0131790.3312520.250273
C30.098962−0.000590.019971−0.000120.379242−0.00226
C40.0686080.0807520.0138450.0162960.262920.309458
C50.0617340.0963490.0124580.0194430.2365770.369229
N60.0871840.0756850.0175940.0152730.3341070.29004
H70.0680360.062070.013730.0125260.2607280.237865
H80.030370.0401160.0061290.0080950.1163840.153733
H9−0.021150.070626−0.004270.014252−0.081040.270653
H100.0681060.058420.0137440.0117890.2609960.223877
C110.0450660.1053310.0090940.0212560.1727020.403649
O120.1254550.0977780.0253170.0197320.4807690.374705
N130.104399−0.090590.021068−0.018280.400078−0.34714
H140.072280.0272230.0145860.0054940.2769910.104324
H150.0458760.0536310.0092580.0108230.1758060.205525
H160.0665340.0589460.0134270.0118950.2549720.225893
N17−0.078240.12441−0.015790.025106−0.299820.476764