λ(nm) E (eV) ( f ) Major contribution Assignment Region Bands Gas   234.96 5.276 0.0048 H®L (92%) n→π* Quartz UV R-band (German, radikalartig) 210.53 5.889 0.0162 H®L (89%) n→π* Quartz UV 205.88 6.0220 0.0015 H®L (86%) n→π* Quartz UV DMSO   234.72 5.282 0.0082 H®L-1 (90%) n→π* Quartz UV R-band (German, radikalartig) 210.99 5.876 0.0258 H®L-1 (90%) n→π* Quartz UV 201.57 6.150 0.0022 H®L-1 (87%) n→π* Quartz UV       H+1®L-1 (83%) σ→σ* Quartz UV CCl4   235.13 5.273 0.0082 H®L-1 (86%) n→π* Quartz UV R-band (German, radikalartig) 211.41 5.864 0.0252 H®L-1 (85%) n→π* Quartz UV 204.13 6.0736 0.0020 H®L-1 (78%) n→π* Quartz UV       H+1®L-1(77%) σ→σ* Quartz UV Nitro methyl   234.70 5.282 0.0080 H+1®L (86%) n→π* Quartz UV R-band (German, radikalartig) 210.93 5.878 0.0252 H+1®L-1 (85%) n→π* Quartz UV 201.59 6.150 0.002 H®L-1 (78%) n→π* Quartz UV       H+1®L-1(74%) σ→σ* Quartz UV

Table 5: Theoretical electronic absorption spectra of propylbenzene (absorption wavelength λ (nm), excitation energies E (eV) and oscillator strengths (f)) obtained using the TD-DFT/B3LYP/6-311++G(d,p) method.