Photophysical properties and quantum chemical calculations of differently substituted 2(2-phenylethenyl)-benzoxazoles and benzothiazoles

2000 ◽  
Vol 133 (1-2) ◽  
pp. 21-25 ◽  
Author(s):  
Irina Petkova ◽  
Peter Nikolov ◽  
Veneta Dryanska
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Photophysical Properties

Insights into the effect of donor ability on photophysical properties of dihydroindeno[2,1-c]fluorene-based imide derivatives

2018 ◽  
Vol 20 (11) ◽  
pp. 7514-7522 ◽  
Author(s):  
Guiying He ◽  
Li-Li Zhou ◽  
Hongwei Song ◽  
Zhuoran Kuang ◽  
Xian Wang ◽  
...  
Keyword(s):  
Steady State ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Photophysical Properties ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Donor Ability

The photophysical properties of dihydroindeno[2,1-c]fluorene-based imide (DHIFI) derivatives were investigated by steady-state and time-resolved spectroscopy as well as quantum chemical calculations.

scholarly journals Thiocoumarin Caged Nucleotides: Synthetic Access and Their Photophysical Properties

Molecules ◽  
2020 ◽  
Vol 25 (22) ◽  
pp. 5325
Author(s):  
Jiahui Ma ◽  
Alexander Ripp ◽  
Daniel Wassy ◽  
Tobias Dürr ◽  
Danye Qiu ◽  
...  
Keyword(s):  
Controlled Release ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Uv Light ◽  
Adenine Nucleotides ◽  
Photophysical Properties ◽  
Quantum Yields ◽  
Spatio Temporal

Photocages have been successfully applied in cellular signaling studies for the controlled release of metabolites with high spatio-temporal resolution. Commonly, coumarin photocages are activated by UV light and the quantum yields of uncaging are relatively low, which can limit their applications in vivo. Here, syntheses, the determination of the photophysical properties, and quantum chemical calculations of 7-diethylamino-4-hydroxymethyl-thiocoumarin (thio-DEACM) and caged adenine nucleotides are reported and compared to the widely used 7-diethylamino-4-hydroxymethyl-coumarin (DEACM) caging group. In this comparison, thio-DEACM stands out as a phosphate cage with improved photophysical properties, such as red-shifted absorption and significantly faster photolysis kinetics.

scholarly journals Articulated Structures of D-A Type Dipolar Dye with AIEgen: Synthesis, Photophysical Properties, and Applications

Materials ◽  
2020 ◽  
Vol 13 (8) ◽  
pp. 1939
Author(s):  
Na Hee Kim ◽  
Byeong Wook Kim ◽  
Youngseo Kim ◽  
Junho K. Hur ◽  
Junyang Jung ◽  
...  
Keyword(s):  
Dimethyl Sulfoxide ◽  
Quantum Chemical Calculations ◽  
Water Samples ◽  
Quantum Chemical ◽  
Photophysical Properties ◽  
Aqueous Media ◽  
Real Water Samples ◽  
Articulated Structures ◽  
First Time ◽  
Dipolar Structure

Articulated structures of naphthalene-based donor (D)-acceptor (A) type dipolar dye and aggregation-induced emission luminogen (AIEgen) based on tetraphenylethylene (TPE) were synthesized, and their photophysical properties were analyzed for the first time. There are many fluorophore backbones, which have dipolar structure and AIEgen. However, there has been neither property analysis nor research that closely articulates DA and AIE through non-conjugation linker. We have therefore prepared two representative fluorophores; DA-AIE series (DA-AIE-M and DA-AIE-D), and characterized their UV/vis absorption and emission properties with quantum chemical calculations. In addition, we utilized the unique photophysical properties of DA-AIE-D for monitoring a trace of dimethyl sulfoxide (DMSO) in aqueous media, including real water samples.

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

2020 ◽  
Author(s):  
Tsuyoshi Mita ◽  
Yu Harabuchi ◽  
Satoshi Maeda
Keyword(s):  
Quantum Chemical Calculations ◽  
Experimental Verification ◽  
Quantum Chemical ◽  
Synthesis Method ◽  
Target Product ◽  
Systematic Exploration ◽  
Hands On ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes ◽  
Verification Process

The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al. introduced ‘quantum chemistry aided retrosynthetic analysis’ (QCaRA), which uses quantum chemical calculations to search systematically for decomposition paths of the target product and propose a synthesis method. However, until now, no new reactions suggested by QCaRA have been reported to lead to experimental discoveries. Using a difluoroglycine derivative as a target, this study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists. Furthermore, experimental verification of the seemingly most promising path led to the discovery of a synthesis method for the difluoroglycine derivative. The extent of the hands-on expertise of chemists required during the verification process was also evaluated. These insights are expected to advance the applicability of QCaRA to the discovery of viable experimental synthetic routes.

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

2020 ◽  
Author(s):  
Tsuyoshi Mita ◽  
Yu Harabuchi ◽  
Satoshi Maeda
Keyword(s):  
Quantum Chemical Calculations ◽  
Experimental Verification ◽  
Quantum Chemical ◽  
Synthesis Method ◽  
Target Product ◽  
Systematic Exploration ◽  
Hands On ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes ◽  
Verification Process

The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al. introduced ‘quantum chemistry aided retrosynthetic analysis’ (QCaRA), which uses quantum chemical calculations to search systematically for decomposition paths of the target product and propose a synthesis method. However, until now, no new reactions suggested by QCaRA have been reported to lead to experimental discoveries. Using a difluoroglycine derivative as a target, this study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists. Furthermore, experimental verification of the seemingly most promising path led to the discovery of a synthesis method for the difluoroglycine derivative. The extent of the hands-on expertise of chemists required during the verification process was also evaluated. These insights are expected to advance the applicability of QCaRA to the discovery of viable experimental synthetic routes.

The Nature of Chemisorbed CO2 in Zeolite A

2019 ◽  
Author(s):  
Przemyslaw Rzepka ◽  
Zoltán Bacsik ◽  
Andrew J. Pell ◽  
Niklas Hedin ◽  
Aleksander Jaworski
Keyword(s):  
Solid State ◽  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Surface Coverage ◽  
Gas Mixtures ◽  
Mas Nmr ◽  
Significant Fraction ◽  
Zeolite A

Formation of CO<sub>3</sub><sup>2-</sup> and HCO<sub>3</sub><sup>-</sup> species without participation of the framework oxygen atoms upon chemisorption of CO<sub>2</sub> in zeolite |Na<sub>12</sub>|-A is revealed. The transfer of O and H atoms is very likely to have proceeded via the involvement of residual H<sub>2</sub>O or acid groups. A combined study by solid-state <sup>13</sup>C MAS NMR, quantum chemical calculations, and <i>in situ</i> IR spectroscopy showed that the chemisorption mainly occurred by the formation of HCO<sub>3</sub><sup>-</sup>. However, at a low surface coverage of physisorbed and acidic CO<sub>2</sub>, a significant fraction of the HCO<sub>3</sub><sup>-</sup> was deprotonated and transformed into CO<sub>3</sub><sup>2-</sup>. We expect that similar chemisorption of CO<sub>2</sub> would occur for low-silica zeolites and other basic silicates of interest for the capture of CO<sub>2</sub> from gas mixtures.

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