Journal of Theoretical Chemistry / 2014 / Article / Tab 8 / 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
N6 0.087184 0.075685 0.017594 0.015273 0.334107 0.29004 C11 0.045066 0.105331 0.009094 0.021256 0.172702 0.403649 O12 0.125455 0.097778 0.025317 0.019732 0.480769 0.374705 N13 0.104399 −0.09059 0.021068 −0.01828 0.400078 −0.34714 H14 0.07228 0.027223 0.014586 0.005494 0.276991 0.104324 H15 0.045876 0.053631 0.009258 0.010823 0.175806 0.205525 H16 0.066534 0.058946 0.013427 0.011895 0.254972 0.225893 N17 −0.07824 0.12441 −0.01579 0.025106 −0.29982 0.476764 ISO (full)
C1 0.070332 0.074531 0.014193 0.01504 0.269526 0.285618 C2 0.086439 0.065308 0.017443 0.013179 0.331252 0.250273 C3 0.098962 −0.00059 0.019971 −0.00012 0.379242 −0.00226 C4 0.068608 0.080752 0.013845 0.016296 0.26292 0.309458 C5 0.061734 0.096349 0.012458 0.019443 0.236577 0.369229 N6 0.087184 0.075685 0.017594 0.015273 0.334107 0.29004 H7 0.068036 0.06207 0.01373 0.012526 0.260728 0.237865 H8 0.03037 0.040116 0.006129 0.008095 0.116384 0.153733 H9 −0.02115 0.070626 −0.00427 0.014252 −0.08104 0.270653 H10 0.068106 0.05842 0.013744 0.011789 0.260996 0.223877 C11 0.045066 0.105331 0.009094 0.021256 0.172702 0.403649 O12 0.125455 0.097778 0.025317 0.019732 0.480769 0.374705 N13 0.104399 −0.09059 0.021068 −0.01828 0.400078 −0.34714 H14 0.07228 0.027223 0.014586 0.005494 0.276991 0.104324 H15 0.045876 0.053631 0.009258 0.010823 0.175806 0.205525 H16 0.066534 0.058946 0.013427 0.011895 0.254972 0.225893 N17 −0.07824 0.12441 −0.01579 0.025106 −0.29982 0.476764