Table 3 The heteroatom site-selectivity of selenophene, thiophene and furan at various photon energies, as determined by the Se 3d, S 2p and O 1s orbital cross sections (\(\sigma _{\text {X}\,{nl}}\), where X is the heteroatom, n is the energy level, and l is the orbital type), and by the total heteroatom cross sections (\(\sigma _{\text {X}}\), including all accessible atomic orbitals of the heteroatom at the given photon energy)44. The preference for site-selective ionization is expressed as a fraction of the value expected for the whole molecule (\(\Sigma \sigma _{\text {C}_4\text {H}_4\text {X}}\), where the sum represents the accessible atomic orbitals of the constituent atoms at the given photon energy).
From: The inner-shell ionization and fragmentation of selenophene at 120 eV
Molecule | \(\hbox {C}_4 \hbox {H}_4\)X | X nl | Photon energy/eV | \(\sigma _{\text {X}\,{nl}}\)/\(\Sigma \sigma _{\text {C}_4\text {H}_4\text {X}}\) | \(\Sigma \sigma _\text {X}\)/\(\Sigma \sigma _{\text {C}_4\text {H}_4\text {X}}\) |
|---|---|---|---|---|---|
Selenophene | \(\hbox {C}_4 \hbox {H}_4\)Se | Se 3d | 120 | 0.78 | 0.81 |
Thiophene17 | \(\hbox {C}_4 \hbox {H}_4\)S | S 2p | 191 | 0.84 | 0.88 |
Furan19 | \(\hbox {C}_4 \hbox {H}_4\)O | O 1s | 535.2 | 0.36 | 0.38 |