Journal of Theoretical Chemistry

Research Article

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

Table 4

Calculated parameters for isoniazid and CPPC using TDDFT//B3LYP/LANL2DZ.
ExcitationCI coefficientExpansion wave length (nm)Oscillator strengthEnergy (eV)
calculated
Isoniazid     
Excited state 1    
  0.63973214.820.17805.7714
  0.27134   
Excited state 2    
  0.50322180.830.51556.8565
  −0.13282   
Excited state 3    
  0.53619159.440.24447.7762
  −0.11809   
CPPC     
Excited state 1    
  0.45328214.820.32395.7716
  0.10859   
  0.10042   
Excited state 2    
  0.26652185.180.26766.6955
  0.50556   
  0.22945   
Excited state 3    
  0.45774175.460.17067.0662
  0.41085