Journals
Publish with us
Publishing partnerships
About us
Blog
Journal of Theoretical Chemistry
Table of Contents
Journal of Theoretical Chemistry
/
2014
/
Article
/
Tab 4
/
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.
Excitation
CI coefficient
Expansion wave length (nm)
Oscillator strength
Energy (eV)
calculated
Isoniazid
Excited state 1
0.63973
214.82
0.1780
5.7714
0.27134
Excited state 2
0.50322
180.83
0.5155
6.8565
−0.13282
Excited state 3
0.53619
159.44
0.2444
7.7762
−0.11809
CPPC
Excited state 1
0.45328
214.82
0.3239
5.7716
0.10859
0.10042
Excited state 2
0.26652
185.18
0.2676
6.6955
0.50556
0.22945
Excited state 3
0.45774
175.46
0.1706
7.0662
0.41085