| Abstrakt: |
Chirality and chiral phenomena associated with electromagnetic waves universally arise across many different forms, which involve transitions between states with opposite symmetries. Recently, adaptive chirality (the post-induced chirality in initial achiral environments by asymmetric guests) has undergone a burgeoning development owing to the multitasking features of tetraphenylethene (TPE) faces restricted in particular chemical buildings. Conceptually, initial achiral hosts bearing TPE commutable helical units (P/M forms) can interface with enantiopure guests to produce supramolecular asymmetric luminophores (CPL-active molecules). In these terms, a robust interpretation of these chiroptical events is yet to be computationally provided. In this study, we provide a solid and accessible computational workflow able to accurately predict the circularly polarized luminescence spectra of TPE-based hosts with stereogenic chiral guests (deoxyribonucleotide monophosphate homo-dimers, dipeptide homo-pairs and organic acids). In virtue of a preliminary DFT benchmark, we decided to use the ωB97XD functional to realize a conformational investigation of H-bonded chiral multicomponents encapsulated within TPE-based architectures in the first excited state by means of Born–Oppenheimer molecular dynamics. Finally, an extensive TD-DFT examination concerning exchange–correlation functionals and basis sets revealed the B3LYP/6-311G(d,p) level as the most precise and transferable method to meticulously model the CPL sign, band shape and peak position in TPE-based chiral reconfigurable host–guest complexes. [ABSTRACT FROM AUTHOR] |
