Research Article

Electronic Structure, Spectroscopic (IR, Raman, UV-Vis, NMR), Optoelectronic, and NLO Properties Investigations of Rubescin E (C31H36O7) Molecule in Gas Phase and Chloroform Solution Using Ab Initio and DFT Methods

Table 4

Theoretical absorption wavelength (λ), excitation energy (E), and oscillator strengths of Rubescin E at the B3PW91 and B3LYP levels in gas with the 6-311++G(d,p) basis set.

Excited statesExp [1]B3PW91B3LYP
λ (nm)λ (nm)E (eV)fMajor contributionsλ (nm)E (eV)fMajor contributions

1365360.273.44150.0014H-1 → L (93%)358.313.46030.0014H-1 → L (93%)
2312.183.97150.0000H → L (99%)313.693.95240.0000H → L (99%)
3254275.924.49340.0043H-4 → L (24%)274.774.51230.0041H-4 → L (28%)
4272.664.54730.0006H-4 → L (50%)272.274.55380.0004H-4 → L (44%)
5269.564.59940.0001H-4 → L (19%)268.474.61820.0001H-4 → L (20%)
6261.214.74650.0000H → L+1 (100%)263.164.71130.0000H → L+1 (100%)