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. 2024 Jan 24;16(3):323. doi: 10.3390/polym16030323
PC Photocatalyst
O-ATRP Organocatalysed atom transfer radical polymerisation
OQP Oxidative quenching pathway
R-X Initiator
I* Initiator efficiency
Đ Molecular weight dispersity
PC* Excited-state PC
1,3PC* First singlet/triplet excited-state PC
S1/T1 First singlet/triplet state
ΦS/T Singlet/triplet quantum yield
τS/T Lifetime of first singlet/triplet excited state of PC
kact Overall rate constant for activation
kf Rate constant for the diffusion-controlled encounter of PC* and R-X to form an exciplex
kd Rate constant for the dissociation of the exciplex to PC* and R-X
Kc Formation/dissociation equilibrium constant for the exciplex
kET Rate constant for dissociative electron transfer in the exciplex
T Temperature
η Viscosity of the solvent
kB Boltzmann constant
h Planck constant
ΔG Gibbs free energy barrier for activation
ΔE Electronic energy part of ΔG
ΔG0 Gibbs free energy change of electron transfer for activation
λ Sum of the solvent reorganisation energy and the energy required to break the R-X bond
ΔEbex Binding strength between PC* and R-X
ΔEde Electronic energy barrier for deactivation
ΔEbPC-X Binding strength between PC·+ and X
EBPA Ethyl-α-bromophenylacetate
TDDFT Time-dependent density functional theory
LOSC Localised orbital scaling correction
SMD Density-based implicit solvation model
HOMO Highest occupied molecular orbital
LUMO Lowest unoccupied molecular orbital
ψH/L Orbital wavefunction of HOMO/LUMO
IRC Intrinsic reaction coordinate
FLMO Fragment-localised molecular orbital
τ Lifetime representation for ΔE
τbex Lifetime representation for ΔEbex
τde Lifetime representation for ΔEde
τbPC-X Lifetime representation for ΔEbPC-X
MIE Maximum initiator efficiency
AED Activation efficiency descriptor
MCL Minimum catalyst loading
CUD Catalyst utilisation descriptor
MMD Minimum molecular weight dispersity
DED Deactivation efficiency descriptor