We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7764712 | PMC |
| http://dx.doi.org/10.3390/molecules25245853 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Absorption spectroscopy is a widely used non-contact combustion diagnostic technique. HO is frequently used as the target molecule for combustion temperature measurement. However, correcting the baseline in broadened absorption spectroscopy under high pressure remains challenging.
View Article and Find Full Text PDFUnraveling the mechanisms underlying the fluorescent probe detection of microcystin-LR and its binding with CT-DNA.
Int J Biol Macromol
January 2025
Donghu Experimental Station of Lake Ecosystems, Institute of Hydrobiology, The Chinese Academy of Sciences, Wuhan 430072, PR China; Southwest United Graduate School, Kunming 650092, PR China. Electronic address:
Cyanobacteria blooms are concerning due to algal toxins like microcystin-leucine arginine (MC-LR). Despite progress in detecting MC-LR and understanding its toxic effects, including calf thymus DNA (CT-DNA) damage, the mechanisms for fluorescent probe detection of MC-LR and its binding to CT-DNA are poorly understood. In this study, we designed three fluorescent probes for MC-LR detection.
View Article and Find Full Text PDFThe low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states.
J Chem Phys
January 2025
School of Chemistry, University of St Andrews, North Haugh, Fife, St Andrews KY16 9ST, United Kingdom.
Two synchrotron-based studies on 4H-pyran-4-thione, photoelectron spectroscopy and vacuum ultraviolet (VUV) absorption spectra were performed. A highly resolved structure was observed in the photoelectron spectrum (PES), in contrast to an earlier PES study, where little structure was observed. The sequence of ionic states was determined using configuration interaction and coupled cluster methods.
View Article and Find Full Text PDFA study on indolo[3,2,1-]carbazole donor-based dye-sensitized solar cells and effects from addition of auxiliary donors.
Phys Chem Chem Phys
January 2025
Department of Physics, Assam University, Silchar-788011, India.
Density functional theory has been employed to study indolo[3,2,1-]carbazole donor-based dyes, incorporating one and two units of 2,4-dimethoxybenzene auxiliary donors. Electrostatic potential analysis highlights the dye with one auxiliary donor (D2) as having the highest charge-donating capability. Structural analysis shows that auxiliary donors enhance planarity, reduce steric hindrance, and improve π-conjugation.
View Article and Find Full Text PDFRadiation dosimetry performance appraisal of the optimal concentration of nitro blue tetrazolium dye in PVA composite film at low X-ray doses.
Heliyon
January 2025
Department of Medical Laboratories, College of Applied Medical Sciences, Qassim University, Buraydah 51452, Saudi Arabia.
Purpose: Due to the extensive use of radiation in various fields, such as food safety, sterilizing surgical materials, and medical diagnostics, it is essential to minimize radiation exposure for both patients and healthcare professionals, even at low doses. To meet this requirement, a composite film has been developed using polyvinyl alcohol (PVA) polymer and nitro blue tetrazolium (NBT) dye to measure low radiation doses effectively.
Methods: Various concentrations of NBT dye (ranging from 0.
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!