Fig. 1: Schematic illustration of molecular design strategy.

a Diagram of the molecular design strategy and chemical structures of the target and reference molecules. The simulated Fourier transform infrared (FT-IR) spectra of b D-SiCzCz and SiCzCz, c D-SiTrzCz2 and SiTrzCz2. The contributions of individual vibration modes to the entire molecular zero-point energies (ZPEs) of d SiCzCz and D-SiCzCz, e SiTrzCz2 and D-SiTrzCz2.