scholarly journals Photochemical Properties and Stability of BODIPY Dyes

2021 ◽  
Vol 22 (13) ◽  
pp. 6735
Author(s):  
Patryk Rybczynski ◽  
Aleksander Smolarkiewicz-Wyczachowski ◽  
Jaroslaw Piskorz ◽  
Szymon Bocian ◽  
Marta Ziegler-Borowska ◽  
...  
Keyword(s):  
Uv Light ◽  
Computational Study ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Theoretical Data ◽  
Theoretical Description ◽  
Absorption Bands ◽  
Molecular Core ◽  
Wide Group ◽  
Similar Intensity

The present study is devoted to the combined experimental and theoretical description of the photophysical properties and photodegradation of the new boron-dipyrromethene (BODIPY) derivatives obtained recently for biomedical applications, such as bacteria photoinactivation (Piskorz et al., Dyes and Pigments 2020, 178, 108322). Absorption and emission spectra for a wide group of solvents of different properties for the analyzed BODIPY derivatives were investigated in order to verify their suitability for photopharmacological applications. Additionally, the photostability of the analyzed systems were thoroughly determined. The exposition to the UV light was found first to cause the decrease in the most intensive absorption band and the appearance of the hypsochromically shifted band of similar intensity. On the basis of the chromatographic and computational study, this effect was assigned to the detachment of the iodine atoms from the BODIPY core. After longer exposition to UV light, photodegradation occurred, leading to the disappearance of the intensive absorption bands and the emergence of small intensity signals in the strongly blue-shifted range of the spectrum. Since the most intensive bands in original dyes are ascribed to the molecular core bearing the BF2 moiety, this result can be attributed to the significant cleavage of the BF2 ring. In order to fully characterize the obtained molecules, the comprehensive computational chemistry study was performed. The influence of the intermolecular interactions for their absorption in solution was analyzed. The theoretical data entirely support the experimental outcomes.

scholarly journals Synthesis and Photophysical Properties of a Series of Dimeric Indium Quinolinates

Molecules ◽  
2020 ◽  
Vol 26 (1) ◽  
pp. 34
Author(s):  
Sang Woo Kwak ◽  
Ju Hyun Hong ◽  
Sang Hoon Lee ◽  
Min Kim ◽  
Yongseog Chung ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Nmr Spectroscopy ◽  
1H Nmr Spectroscopy ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Solvent Polarity ◽  
Low Energy ◽  
Quantum Yields ◽  
Absorption Bands ◽  
Indium Complexes

A novel class of quinolinol-based dimeric indium complexes (1–6) was synthesized and characterized using 1H and 13C(1H) NMR spectroscopy and elemental analysis. Compounds 1–6 exhibited typical low-energy absorption bands assignable to quinolinol-centered π–π* charge transfer (CT) transition. The emission spectra of 1–6 exhibited slight bathochromic shifts with increasing solvent polarity (p-xylene < tetrahydrofuran (THF) < dichloromethane (DCM)). The emission bands also showed a gradual redshift, with an increase in the electron-donating effect of substituents at the C5 position of the quinoline groups. The absolute emission quantum yields (ΦPL) of compounds 1 (11.2% in THF and 17.2% in film) and 4 (17.8% in THF and 36.2% in film) with methyl substituents at the C5 position of the quinoline moieties were higher than those of the indium complexes with other substituents.

Synthesis of HTCMgFe for the degradation of indigo carmine through heterogeneous photo-Fenton treatment

MRS Advances ◽  
2020 ◽  
Vol 5 (62) ◽  
pp. 3273-3282
Author(s):  
I. Cosme-Torres ◽  
M.G. Macedo-Miranda ◽  
S.M. Martinez-Gallegos ◽  
J.C. González-Juárez ◽  
G. Roa-Morales ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Treatment Time ◽  
Uv Light ◽  
Indigo Carmine ◽  
Oh Radicals ◽  
Absorption Bands ◽  
Chromophore Group ◽  
X Ray ◽  
Catalytic Sites ◽  
Scanning Electron

AbstractThe heterogeneous catalyst HTCMgFe was used in the degradation of the IC, through the heterogeneous photo-fenton treatment, this material in combination with H2O2 and UV light degraded the dye in 30 min at pH 3. As the amount of HTCMgFe increases the degradation it was accelerated because there are more active catalytic sites of Fe2+ on the surface of the material, which generates a greater amount of •OH radicals. The HTCMgFe was characterized by infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and X-ray energy dispersive elemental analysis (EDS). The UV-vis spectrum shows that the absorption bands belonging to the chromophore group of the IC disappear as the treatment time passes, indicating the degradation of the dye.

scholarly journals Effect of Water Leaching on Photodegraded Scots Pine and Spruce Timbers Monitored by FTIR Spectroscopy

Forests ◽  
2021 ◽  
Vol 12 (7) ◽  
pp. 833
Author(s):  
Edina Preklet ◽  
László Tolvaj ◽  
Eszter Visi-Rajczi ◽  
Tamás Hofmann
Keyword(s):  
Ftir Spectroscopy ◽  
Scots Pine ◽  
Uv Irradiation ◽  
Chemical Elements ◽  
Uv Light ◽  
Carbonyl Groups ◽  
Water Leaching ◽  
Absorption Bands ◽  
Chemical Changes ◽  
Absorption Increase

The goal of this research was the systematic study and comparison of the divided individual effects of UV light irradiation and water leaching during artificial weathering. Spruce (Picea abies Karst.) and Scots pine (Pinus sylvestris L.) samples were irradiated by ultraviolet (UV) light. Another sequence of samples was treated with the combination of UV irradiation and water leaching. The total extent of UV treatment was 20 days for both series of samples. Time relation of UV irradiation and water leaching was 2:1. The chemical changes were observed by FTIR spectroscopy. The difference spectrum was used for determination of the chemical changes. Degradation of lignin was greater for the leached samples than for the pure UV treated samples. Scots pine suffered greater lignin degradation than spruce, and produced higher absorption increase on the absorption region of unconjugated carbonyls. The unconjugated carbonyl groups were the most responsive chemical elements to leaching. Spruce was more susceptible to leaching of unconjugated carbonyl groups than Scots pine. Two absorption bands of unconjugated carbonyl groups at 1706 and 1764 cm−1 wavenumbers were produced by photodegradation. The absorption band at 1764 cm−1 was more sensitive to water leaching than the band at 1706 cm−1.

scholarly journals Influence of Calcination Temperature on Crystal Growth and Optical Characteristics of Eu3+ Doped ZnO/Zn2SiO4 Composites Fabricated via Simple Thermal Treatment Method

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 115
Author(s):  
Suhail Huzaifa Jaafar ◽  
Mohd Hafiz Mohd Zaid ◽  
Khamirul Amin Matori ◽  
Sidek Hj. Ab Aziz ◽  
Halimah Mohamed Kamari ◽  
...  
Keyword(s):  
Thermal Treatment ◽  
Band Gap ◽  
Calcination Temperature ◽  
Emission Intensity ◽  
Emission Spectra ◽  
Treatment Method ◽  
Absorption Bands ◽  
Vis Spectroscopy ◽  
Doped Zno ◽  
Zno Crystal

This research paper proposes the usage of a simple thermal treatment method to synthesis the pure and Eu3+ doped ZnO/Zn2SiO4 based composites which undergo calcination process at different temperatures. The effect of calcination temperatures on the structural, morphological, and optical properties of ZnO/Zn2SiO4 based composites have been studied. The XRD analysis shows the existence of two major phases which are ZnO and Zn2SiO4 crystals and supported by the finding in the FT-IR. The FESEM micrograph further confirms the existence of both ZnO and Zn2SiO4 crystal phases, with progress in the calcination temperature around 700–800 °C which affects the existence of the necking-like shape particle. Absorption humps discovered through UV-Vis spectroscopy revealed that at the higher calcination temperature effects for higher absorption intensity while absorption bands can be seen at below 400 nm with dropping of absorption bands at 370–375 nm. Two types of band gap can be seen from the energy band gap analysis which occurs from ZnO crystal and Zn2SiO4 crystal progress. It is also discovered that for Eu3+ doped ZnO/Zn2SiO4 composites, the Zn2SiO4 crystal (5.11–4.71 eV) has a higher band gap compared to the ZnO crystal (3.271–4.07 eV). While, for the photoluminescence study, excited at 400 nm, the emission spectra of Eu3+ doped ZnO/Zn2SiO4 revealed higher emission intensity compared to pure ZnO/Zn2SiO4 with higher calcination temperature exhibit higher emission intensity at 615 nm with 700 °C being the optimum temperature. The emission spectra also show that the calcination temperature contributed to enhancing the emission intensity.

Origins of the photoinitiation capacity of aromatic thiols as photoinitiatiors: a computational study

2021 ◽  
Author(s):  
Volkan Fındık ◽  
Basak Koca Fındık ◽  
Viktorya Aviyente ◽  
Antonio Monari
Keyword(s):  
Free Radical ◽  
Radical Polymerization ◽  
Computational Study ◽  
Photophysical Properties ◽  
Free Radical Polymerization ◽  
Aromatic Thiols

In this work, we report the photophysical properties of three thiol derivatives, commonly used as photoinitiators in thiol–ene free radical polymerization, the ultimate goal being to rationalize the main reason behind the photoinitiation efficiency.

scholarly journals The Temperature Dependence of Fundamental Photophysical Properties of [Eu(MeOH-d4)9]3+ Solvates and [Eu.DOTA(MeOH-d4)]- Complexes

2021 ◽  
Author(s):  
Nicolaj Kofod ◽  
Lea Gundorff Nielsen ◽  
Thomas Just Sørensen
Keyword(s):  
Transition Probabilities ◽  
Photophysical Properties ◽  
Transition Probability ◽  
Energy Levels ◽  
Emission Spectra ◽  
Lanthanide Ions ◽  
Quantum Yields ◽  
Luminescence Spectra ◽  
Absorption Cross ◽  
Apparent Lack

The trivalent lanthanide ions show optical transitions between energy levels within the 4f shell. All these transitions are formally forbidden according to the quantum mechanical selection rules used in molecular photophysics. Nevertheless, highly luminescent complexes can be achieved, and terbium(iii) and europium(iii) ions are particularly efficient emitters. This report started when an apparent lack of data in the literature led us to revisit the fundamental photophysics of europium(iii). The photophysical properties of two complexes – [Eu.DOTA(MeOH-d4)]- and [Eu(MeOH-d4)9]3+ – were investigated in deuterated methanol at five different temperatures. Absorption spectra showed decreased absorption cross sections as the temperature was increased. Luminescence spectra and time-resolved emission decay profiles showed a decrease in intensity and lifetime as a temperature was increased. Having corrected the emission spectra for the actual number of absorbed photons and differences in non-radiative pathways, the relative emission probability was revealed. These were found to increase with increasing temperature. The transition probability for luminescence was shown to increase with temperature, while the transition probability for light absorption decreased. The changes in transition probabilities were correlated to a change in the symmetry of the absorber or emitter, with an average increase in symmetry lowering absorption cross section and access to more asymmetric structures increasing the emission rate constant. Determining luminescence quantum yields and the Einstein coefficient for spontaneous emission allowed us to conclude that lowering symmetry increases both. Further, it was found that collisional self-quenching is an issue for lanthanide luminescence, when high concentrations are used. Finally, detailed analysis revealed results that show the so-called ‘Werts’ method’ for calculating radiative lifetimes and intrinsic quantum yields are based on assumption that does not hold for the two systems investigated here. We conclude that we are lacking a good theoretical description of the intraconfigurational f-f transition, and that there are still aspects of fundamental lanthanide photophysics to be explored.<br>

scholarly journals Computational study on the mechanism of metal-free photochemical borylation of aryl halides

2021 ◽  
Author(s):  
Chenhao Tu ◽  
Nana Ma ◽  
Qingli Xu ◽  
Wenyue Guo ◽  
Lanxin Zhou ◽  
...  
Keyword(s):  
Density Functional ◽  
Uv Light ◽  
Computational Study ◽  
Halogen Bond ◽  
Bond Cleavage ◽  
Aryl Halides ◽  
Homolytic Cleavage ◽  
Functional Theory ◽  
Aryl Radicals

C-radical borylation is an significant approach for the construction of carbon−boron bond. Photochemical borylation of aryl halides successfully applied this strategy. However, precise mechanisms, such as the generation of aryl radicals and the role of base additive(TMDAM) and water, remain controversy in these reactions. In this study, photochemical borylation of aryl halides has been researched by density functional theory (DFT) calculations. Indeed, the homolytic cleavage of the C−X bond under irradiation with UV-light is a key step for generation of aryl radicals. Nevertheless, the generation of aryl radicals may also undergo the process of single electron transfer and the heterolytic carbon-halogen bond cleavage sequence, and the latter is favorable during the reaction.

scholarly journals Structural and Photophysical Properties of Various Polypyridyl Ligands: A Combined Experimental and Computational Study

ChemPhysChem ◽  
2020 ◽  
Vol 21 (22) ◽  
pp. 2489-2505
Author(s):  
Liesbeth De Bruecker ◽  
Jonas Everaert ◽  
Pascal Van Der Voort ◽  
Christian V. Stevens ◽  
Michel Waroquier ◽  
...  
Keyword(s):  
Computational Study ◽  
Photophysical Properties ◽  
Polypyridyl Ligands

Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

2019 ◽  
Vol 43 (25) ◽  
pp. 9916-9923 ◽  
Author(s):  
Jing Gao ◽  
Xin Li ◽  
Deming Han ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

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