Research Article

Theoretical Studies of Structure, Spectroscopy, and Properties of a New Hydrazine Derivative

Table 3

Experimental and calculated absorption wavelength, energies, and oscillator strengths of compound (1) using the TD-HF/B3LYP/6-311G method.

Excitation energies Wavelength cal. gas phaseOscillator strength (f) Expt.
HF/6-311GLSDA/6-311GHF/6-311GLSDA/6-311GHF/6-311GLSDA/6-311G

4.3452.3502855270.00800.0224367
4.4252.5822804800.00050.4102
4.7552.8632604320.05220.0003259
4.8472.9012554270.00080.0025
4.9563.0812504020.83170.0002
5.5293.1192243970.06040.0058220