2-Nitrophenol Gas Assignment Region
λ(nm) E (eV) ( f ) Major contribution
279.57 4.434 0.247 L®H+1 (90%) n→π* Quartz UV
274.66 4.514 0.012 L®H+1 (88%) n→π* Quartz UV
224.92 5.512 0.033 H®L-1 (92%) n→π* Quartz UV
2,6-Nitrophenol
330.87 3.747 0.057 H®L (94%) π→π* Quartz UV
319.78 3.877 0.016 H®L (93%) π→π* Quartz UV
305.49 4.058 0.007 H®L (86%) n→π* Quartz UV
291.39 4.255 0.004 H®L (86%) n→π* Quartz UV
2,4,6-Nitrophenol
418.51 2.962 0.001 H®L (86%) - Visible
374.54 3.310 0.001 H®L (86%) n→π* Quartz UV
370.89 3.342 0.00 H®L (86%) n→π* Quartz UV
H: HOMO; L: LUMO
Table 7: Electronic absorption spectra of 2,4,6-Nitrophenol (absorption wavelength λ(nm), excitation energies E (eV) and oscillator strengths (f)) using TD-DFT/ B3LYP/6-311++G(d,p) method gas phase.