Capturing the interplay between spin–orbit coupling and non-Condon effects on the photoabsorption spectra of Ru and Os dyes

Abstract

A theoretical protocol developed to study the low-energy tail of the absorption spectrum of homoleptic biscyclometalated ruthenium and osmium complexes.

Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

“…On the other hand, it completely lacks the description of vibronic structures, as no information about the nuclear wavefunction(s) in the excited states is required (right part of Figure d). We note that a formal derivation and justification of the NEA were presented in earlier studies. , Similar approaches have been proposed already in 1980s under the name of “reflection principle”. , The method has been successfully employed for a broad variety of molecular systems (e.g., refs − ), and an optimal sampling strategy from a statistical perspective has been discussed recently…”

The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst

“…[14][15][16][17] Nuclear vibration effects can even change the character of the absorption bands, as it has been shown for some nitroaromatic compounds. [18][19][20] Despite essential, only a few studies [21][22][23][24] take into account the influence of vibrational sampling on the simulation of absorption spectra of systems in general and of transition metal complexes in particular.…”