Molecular Modeling and Spectroscopic Studies of Benzothiazole

Table 6

Calculated absorption wavelength (nm), excitation energies E (eV), and oscillator strengths (𝑓) of benzothiazole.

TD-HF/6-311++G (d, p)			TD-HF/6-311++G (d, p)
Ethanol			Gas phase
𝜆 (mn)	(𝑓)	𝐸 (eV)	𝜆 (mn)	(𝑓)	E (eV)
308.1	0.0333	4.0241 eV	308.66	0.0265	4.0169 eV
265.01	0.0013	4.6784 eV	267.95	0.001	4.6272 eV
252.77	0.0025	4.9051 eV	254.78	0.0018	4.8663 eV