Research / 2021 / Article / Fig 7

Research Article

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

Figure 7

Selected geometry data for ground state trimer 7 (a), ground state pentamer (b), and S1 state optimized trimer 7 (c) structure: (A) front view and (B) side view. Corresponding X-ray data are shown for comparison in parentheses. Distances are given in Å and angles in degrees. UV spectrum and characterization for trimer (d) and pentamer (e) by means of NTOs (fractional occupation in parentheses); wavenumbers in parentheses show experimental results; all calculations are using the ωB97XD/SVP method in the gas phase.