Table 2 Quantum chemical predictions of the stabilities of the pseudo-equatorial and the pseudo-axial formsa.

From: Conformation-dependent degradation of thermally activated delayed fluorescence materials bearing cycloamino donors

 

ΔEeq–ax (eV)b

ΔHC–N (eV)c

1ICT (eV)d

BDE (eV)e

Pseudo-equatorial form

Pseudo-axial form

Pseudo-equatorial form

Pseudo-axial form

Pseudo-equatorial form

Pseudo-axial form

AZP-TRZ

0.314

0.16

−0.06

2.65

3.18

2.81

3.12

DMAC-TRZ

−0.0803

0.44

−0.28

2.51

3.15

2.95

2.87

PXZ-TRZ

−0.125

0.56

−0.64

2.13

3.21

2.69

2.57

PTZ-TRZ

−0.196

0.31

−0.50

2.41

3.24

2.72

2.74

  1. aA full list of the quantum chemical calculation results, including the C–N bond lengths, the bond dissociation energies of C–N and C–C, the exchange energies of the intramolecular charge-transfer (ICT) transition states (i.e., 1ICT–3ICT), and the energy differences between the 1ICT transition state and the local excitation state is compiled in Supplementary Table 2.
  2. bΔEeq–ax = (the ground-state energy of the pseudo-equatorial form) − (the ground-state energy of the pseudo-axial form). A negative value indicates that the pseudo-equatorial form is more stable than the pseudo-axial form.
  3. cΔHC–N = (the bond dissociation energy of C–N) − (the 1ICT transition state energy). Negative and positive values correspond to exothermic and endothermic bond dissociation, respectively.
  4. dEnergy of transition from the ground state to the 1ICT transition state.
  5. eBond dissociation energy of the most vulnerable C–N.
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