Short Communication
Theoretical Study on Vibronic Spectra of a Boron Fused Double Helicene
Author(s): Yanli Liu*, Meishan Wang, Shenghui Chen, Quanjing Li, Chuanlu Yang, Qiushuang Xu and Xian Zhao
We present the theoretical study of the Vibrationally Resolved Absorption (ABS), Electronic Circular Dichroism (ECD), Emission and
Circularly Polarized Luminescence (CPL) spectra of a boron-fused double helicene with a detailed and complete discussion of the
alternative possible approximate methods. Our results show that both Adiabatic Hessian (AH) and Vertical Hessian (VH) models have well
reproduced the experimental vibronic structures and VH model shows a better performance in the simulation of spectral line-shapes. They
also show that HT effect dominates the shapes of EMI and CPL, tuning the relative heights of the different vibronic peaks. Improving the
agreement with the experiment for EMI. Moreover, Herzberg-Teller (HT) effect is the main reason for the mirror-symmetry breaking
between ECD and CPL spectra... Read More»
