Table 1 Free energies of UV-induced reactions

From: Ultra-fast polymer optical fibre Bragg grating inscription for medical devices

Reaction

Note

ΔG

ΔH

ΔE+ZPE

(a)+(a)→DPDS

Recombination of sulphenyl radicals

−22.25

−34.23

−34.40

(a)+(b1)→(c1)

OCH3 removed from side chain

−37.43

−51.62

−51.26

(a)+(b2)→(c2)

CH3 removed from side chain

−24.65

−36.47

−36.55

(a)+(b3)→(c3)

Side chain removed

−30.43

−46.08

−45.34

(a)+(b4)→(c4)

CH3 removed from main chain

−23.34

−37.07

−36.90

  1. The relative energy values (in kcal mol−1) of ΔG, ΔH and ΔE+ZPE calculated at the B3LYP/6–311++G(d,p) level of theory.
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