Abstract:
:In this computational study, we illustrate a method for computing phosphorescence and circularly polarized phosphorescence spectra of molecular systems, which takes into account vibronic effects including both Franck-Condon and Herzberg-Teller contributions. The singlet and triplet states involved in the phosphorescent emission are described within the harmonic approximation, and the method fully takes mode-mixing effects into account when evaluating Franck-Condon integrals. Spin-orbit couplings, which are responsible for these otherwise forbidden phenomena, are accounted for by means of a relativistic two-component time-dependent density functional theory method. The model is applied to two types of chiral systems: camphorquinone, a rigid organic system that allows for an extensive benchmark, and some members of a class of iridium complexes. The merits and shortcomings of the methods are discussed, and some perspectives for future developments are offered.
journal_name
Chiralityjournal_title
Chiralityauthors
Egidi F,Fusè M,Baiardi A,Bloino J,Li X,Barone Vdoi
10.1002/chir.22864subject
Has Abstractpub_date
2018-07-01 00:00:00pages
850-865issue
7eissn
0899-0042issn
1520-636Xjournal_volume
30pub_type
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