2023
DOI: 10.1039/d3cp01890c
|View full text |Cite
|
Sign up to set email alerts
|

Spin–vibronic mechanism at work in a luminescent square-planar cyclometalated tridentate Pt(ii) complex: absorption and ultrafast photophysics

Abstract: The absorption spectrum of [Pt(dpybMe)Cl] (dpyb = 2,6-di-(2-pyridyl)benzene), representative of luminescent halide-substituted tridentate cyclometalated square planar Pt(II) neutral complexes, have been revisited by means of non-adiabatic wavepacket quantum dynamics. The...

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1
1

Citation Types

0
3
0

Year Published

2023
2023
2024
2024

Publication Types

Select...
5

Relationship

3
2

Authors

Journals

citations
Cited by 5 publications
(3 citation statements)
references
References 63 publications
0
3
0
Order By: Relevance
“…Our aim is not to determine accurate vibronic spectra for a direct comparison with highly resolved experimental absorption and/or ECD spectra, 16,26,27 but to select the most promising molecules on the basis of the electronic and structural properties of their excited states prior to an experimental validation. All the calculations are based on Kohn–Sham density functional theory (KS-DFT) including solvent and SOC corrections.…”
Section: Resultsmentioning
confidence: 99%
“…Our aim is not to determine accurate vibronic spectra for a direct comparison with highly resolved experimental absorption and/or ECD spectra, 16,26,27 but to select the most promising molecules on the basis of the electronic and structural properties of their excited states prior to an experimental validation. All the calculations are based on Kohn–Sham density functional theory (KS-DFT) including solvent and SOC corrections.…”
Section: Resultsmentioning
confidence: 99%
“…Moreover, spin-orbit and vibronic effects could aslo modify the fine structure of the calculated spectra. [33] A comparison between scalar and spin-orbit absorption spectra of complex 1 (Figure S4, Supporting Information) indicates that SOC effects are negligible here. Nevertheless, a qualitative assignment of the experimental bands is justified to decipher the broad experimental absorption.…”
Section: Computational Investigationmentioning
confidence: 93%
“…Moreover, important data on SOC as well as vibrational mode activities in the nuclear relaxed structure, in both the ground state and excited states, can be obtained. However, quantum simulations beyond the Born–Oppenheimer (BO) approximation considering the interplay and coupling between the active electronic excited states and the nuclear vibrational state manifold are required to model the nonadiabatic dynamics in real time and to decipher the spin-vibronic mechanism underlying the ultrafast competitive excited state decays. …”
Section: Introductionmentioning
confidence: 99%