In this Perspective, we discuss recent advances made to evaluate from first-principles the excited-state decay rate constants of organic fluorophores, focusing on the so-called strategy. In this strategy, one essentially takes advantage of Fermi's golden rule (FGR) to evaluate rate constants at key points of the potential energy surfaces, a procedure that can be refined in a variety of ways. In this way, the radiative rate constant can be straightforwardly obtained by integrating the fluorescence line shape, itself determined from vibronic calculations. Likewise, FGR allows for a consistent calculation of the internal conversion (related to the non-adiabatic couplings) in the weak-coupling regime and intersystem crossing rates, therefore giving access to estimates of the emission yields when no complex photophysical phenomenon is at play. Beyond outlining the underlying theories, we summarize here the results of benchmarks performed for various types of rates, highlighting that both the quality of the vibronic calculations and the accuracy of the relative energies are crucial to reaching semiquantitative estimates. Finally, we illustrate the successes and challenges in determining the fluorescence quantum yields using a series of organic fluorophores.

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpca.3c06191DOI Listing

Publication Analysis

Top Keywords

rate constants
12
organic fluorophores
12
excited-state decay
8
decay rate
8
constants organic
8
vibronic calculations
8
first-principles calculations
4
calculations excited-state
4
rate
4
fluorophores perspective
4

Similar Publications

The integration of membrane separation with heterogeneous advanced oxidation processes is a prospective strategy for the elimination of contaminants during wastewater treatment. Fe-based catalysts and the green oxidant peracetic acid (PAA) are desirable candidates for the development of catalytic membranes because they are environmentally friendly. However, the construction of catalytic ceramic membranes (CMs) modified with efficient Fe-based catalysts that generate increased amounts of high-valent Fe-O species during PAA activation for the degradation of specific pollutants, especially during instantaneous membrane filtration, remains challenging.

View Article and Find Full Text PDF

Aims: Mycophenolic acid (MPA), the active component of enteric-coated mycophenolate sodium (EC-MPS), exhibits highly variable pharmacokinetics. Only a few population pharmacokinetic (popPK) models and Bayesian estimators (MAP-BE) exist for estimating MPA AUC and all in renal transplantation. This study aimed to develop a popPK model and MAP-BE for MPA AUC estimation using a limited sampling strategy (LSS) in solid organ transplant (SOT), haematopoietic stem cell (HSC) recipients and patients with autoimmune diseases (AID) on EC-MPS.

View Article and Find Full Text PDF

Consistent acidogenic co-fermentation of waste activated sludge and food waste under thermophilic conditions.

Water Res

December 2024

Department of Chemical Engineering and Analytical Chemistry, University of Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain. Electronic address:

Acidogenic co-fermentation of waste activated sludge (WAS) and food waste (FW) under thermophilic conditions enhances process consistency, while overcoming the problem of acetic acid consumption due to growing methanogens. Two long-term continuous co-fermentation experiments were carried out with a WAS:FW mixture (70:30 % in VS) at organic loading rate of 8 gVS/(L·d). Experiment 1 assessed the impact of temperature (35 °C and 55 °C) and WAS origin (WAS_A and WAS_B) in two collection periods.

View Article and Find Full Text PDF

Enhanced abatement of phenolic compounds by chlorine in the presence of CuO: Absence of electrophilic aromatic substitution.

Water Res

December 2024

Key Laboratory of Drinking Water Science and Technology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China; University of Chinese Academy of Sciences, Beijing 100049, China. Electronic address:

It has been demonstrated that chlorine predominately reacts with phenolic compounds through an electrophilic aromatic substitution, yielding chlorinated phenols. Previous studies showed that copper oxide (CuO), a water pipe corrosion product, can catalytically enhance the reactivity of chlorine and its disproportionation. In this study, kinetics and mechanisms for the reactions of chlorine with phenolic compounds in the presence of CuO were investigated.

View Article and Find Full Text PDF

Psychological and behavioral dimensions in cardiac arrest survivors and their families: A state-of-the-art review.

Neurotherapeutics

December 2024

Essex Cardiothoracic Centre, Mid and South Essex NHS Foundation Trust, Basildon, Essex, UK; MTRC, Anglia Ruskin School of Medicine, Chelmsford, Essex, UK.

This article aims to highlight high-quality observational and intervention studies focused on promoting psychological well-being among cardiac arrest (CA) survivors and their families. Following CA, many patients experience significant psychological distress, including depression, generalized anxiety, and post-traumatic stress. Recent studies indicate that this distress can narrow patients' focus, resulting in heightened awareness of cardiac signals-such as fluctuations in heart rate or blood pressure-that lead to constant monitoring and increased anxiety.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!