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Difluoro Dipyridomethene Boron Complexes: Synthesis, Characterization, and Ab Initio Calculations.
J Org Chem
March 2024
Institut de Chimie pour l'Energie, l'Environnement et la Santé (ICPEES), UMR CNRS 7515, Université de Strasbourg, 25 rue Becquerel, 67087 Strasbourg Cedex 02, France.
Article Synopsis
- - The study investigates -cyano difluoro dipyridomethene boron complexes, focusing on two series of new fluorophores created by reacting halogenated derivatives using cross coupling reactions to modify their structure.
- - The resulting compounds showed varying yields (14-90%) and were analyzed for their structural, photophysical, and computational properties.
- - Both series exhibited impressive fluorescence across blue to orange spectrum when exposed to blue light, with Series exhibiting larger Stokes shifts due to modifications made to their aromatic core.
Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study.
J Phys Chem Lett
January 2024
Nantes Université, CNRS, CEISAM UMR 6230, Nantes F-44000, France.
Nonadiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet this aspect is rarely assessed. Here, in combination with the popular trajectory surface hopping dynamics method, we use a high-accuracy XMS-CASPT2 electronic structure level as a benchmark for assessing the performances of various post-Hartree-Fock methods (namely, CIS, ADC(2), CC2, and CASSCF) and exchange-correlation functionals (PBE, PBE0, and CAM-B3LYP) in a TD-DFT/TDA context, using the isomerization around a double bond as test case.
View Article and Find Full Text PDFExtensive Analysis of the Parameters Influencing Radiative Rates Obtained through Vibronic Calculations.
J Chem Theory Comput
August 2023
Nantes Université, CNRS, CEISAM UMR 6230, F-44000 Nantes, France.
Defining a theoretical model systematically delivering accurate predictions of the fluorescence quantum yields of organic dyes is highly desirable for designing improved fluorophores in a systematic rather than trial-and-error way. To this end, the first required step is to obtain reliable radiative rates (), as low typically precludes effective emission. In the present contribution, using a series of 10 substituted phenyls with known experimental , we analyze the impact of the computational protocol on the determined through the thermal vibration correlation function (TVCF) approach on the basis of time-dependent density functional theory (TD-DFT) calculations of the energies, structures, and vibrational parameters.
View Article and Find Full Text PDFSpatial distribution of gambling exposure and vulnerability: an ecological tool to support health inequality reduction.
Public Health
July 2020
School of Public Health, University of Montreal Department of Social and Preventive Medicine, 7101 Av du Parc, Montréal, Québec, H3N 1X9, Canada.
Objectives: Recent research by Public Health has redefined harmful gambling, shifting the focus from problematic people with irresponsible behaviour to 'gamblogenic' environments. The aim of this research was to support this alternative perspective with concrete ecological tools for characterizing harmful environments. Studies that analyse the spatial distribution of gambling show that people living in the most disadvantaged areas have greater access to gambling and are more affected by the harms of gambling.
View Article and Find Full Text PDFExploration of the Inter-Relationships Between Obesity, Physical Inactivity, Inflammation, and Low Back Pain.
Spine (Phila Pa 1976)
September 2018
Faculty of Medicine, University of Ottawa, Ottawa, ON, Canada.
Study Design: Retrospective analysis wherein 103 patients were considered, and 76 patients were included: 49 were classified as chronic non-specific low back pain (CNSLBP) (Study group) and 27 had identifiable cases of specific chronic low back pain (LBP) (Control group).
Objective: Elucidate markers of systemic inflammation in patients with CNSLBP.
Summary Of Background Data: Mechanisms of LBP are poorly understood.
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