Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

Table 3

Experimental and calculated absorption wavelength (λ), excitation energies (𝐸), oscillator strength (𝑓), and frontier orbital energies of tenofovir by TD-DFT method.

λ; (Exp.; nm)	λ; (Cal.; nm)	𝐸; (eV)	𝑓	Assignment	𝐸HOMO; (eV)	𝐸LUMO; (eV)	𝐸HOMO−1; (eV)	𝐸LUMO+1; (eV)
268.67	286.26	4.3311	0.0004	𝑛 →π*
250	252.03	4.9194	0.0019	π →π ^−*	−5.95	−0.6631	−5.9882	0.0117
230.69	249.13	4.9768	0.2253	π →π*