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Research Article

Triple-Columned and Multiple-Layered 3D Polymers: Design, Synthesis, Aggregation-Induced Emission (AIE), and Computational Study

Table 1

Vertical absorption (eV/nm), adiabatic (eV/nm), vertical emission energies (eV/nm), and Stokes shifts (eV/nm) for the S1 state of trimer 7 and pentamer in gas phase.

SystemMethodVertical absorptionAdiabatic transitionVertical emissionStokes shifta

TrimerωB97XD/SVP4.32/2873.86/3213.33/3720.99/85
ADC(2)/SV(P)4.26/2913.50/3543.11/3991.15/108
ωB97XD/TZVP4.35/2853.86/3213.27/3791.08/94
PentamerωB97XD/SVP4.29/2893.85/3223.36/3690.93/80

aExp. value for trimer 91 nm.