Article
Chemistry, Applied
Corentin Pigot, Guillaume Noirbent, Thanh-Tuan Bui, Sebastien Peralta, Sylvain Duval, Malek Nechab, Didier Gigmes, Frederic Dumur
Summary: A series of twelve dyes based on the 4,4-bis(4-methoxyphenyl)butadienyl donor have been designed and synthesized, allowing for dyes with absorption wavelengths between 400 and 650 nm. Solvatochromism experiments revealed linear correlations using specific scales and comparisons with reference compounds provided insights into the electron releasing ability of the donor. The variation in absorption maxima of the dyes was found to be more influenced by the polarizability of the solvent rather than its polarity, and theoretical calculations supported the experimental results.
Article
Chemistry, Multidisciplinary
Le Li, Peter Mayer, David S. Stephenson, Armin R. Ofial, Robert J. Mayer, Herbert Mayr
Summary: The kinetics and mechanisms of the reaction between methyl diazoacetate and 1-(N-pyrrolidino)cycloalkenes were studied using NMR spectroscopy and DFT calculations. It was found that a previously unrecognized reaction pathway involving zwitterionic intermediates can be opened for stepwise cycloadditions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Applied
Anatoly V. Metelitsa, Anatoly V. Chernyshev, Oleg P. Demidov, Nadezhda I. Makarova, Irina A. Rostovtseva, Nikolai A. Voloshin, Ekaterina V. Solov, Inna O. Tupaeva, Evgeny L. Mukhanov, Elena B. Gaeva
Summary: A spiroindolinonaphthopyran of the diphenyloxazole series possesses photochromism as well as other chromogenic properties such as solvatochromism, ionochromism, solid state phasochromism, and fluorescence. The effects are associated with the existence of the spiropyran in two forms and the peculiarities of the molecular structure. The findings have implications for designing polychromogenic molecular systems.
Article
Chemistry, Multidisciplinary
Anatoly Metelitsa, Anatoly Chernyshev, Nikolai Voloshin, Oleg Demidov, Ekaterina Solov'eva, Irina Rostovtseva, Elena Gaeva
Summary: New spiropyrans of the indoline series with semipermanent merocyanines have been synthesized, showing both positive and negative photochromism in solution. Photo-controlled bipolar absorption switches based on dimethylamino-substituted spiropyrans have been proposed, with characteristics tunable through structural design and medium parameters.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Hiroki Hayashi, Satoshi Maeda, Tsuyoshi Mita
Summary: This article introduces the application of quantum chemical calculations in the development of synthetic methodologies. It can be used to analyze the reaction mechanisms of developed reactions and predict unknown reactions. The use of computational methods allows researchers to explore unknown reactions, catalysts, and synthetic routes more effectively before conducting time-consuming and costly experimental investigations.
Article
Chemistry, Multidisciplinary
Hiroki Hayashi, Satoshi Maeda, Tsuyoshi Mita
Summary: Quantum chemical calculations play a crucial role in the development of synthetic methodologies by analyzing reaction mechanisms and predicting unknown reactions. They drive the discovery of new methodologies through efficient computation, saving time and costs compared to experimental investigations, and enable the exploration of synthetic routes to complex molecules and catalyst design.
Article
Chemistry, Physical
Manjeev Singh, Sudeena Nadendla, Ravi Kumar Kanaparthi
Summary: Molecular engineering is essential in designing efficient organic sensitizers for DSSC applications. This study focuses on density functional theory calculations to design nine organic sensitizers based on a new 1,3-indanedione electron-acceptor cum anchoring group. The results show that these sensitizers have stable geometry and excellent photoelectric properties. Additionally, certain dyes exhibit red-shifts and effective intramolecular charge transfer upon adsorption on nanoclusters.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Applied
Levon S. Atabekyan, Alexandra Ya Freidzon, Alexander K. Chibisov, Sergey P. Gromov, Sergey Z. Vatsadze, Vyacheslav N. Nuriev, Alexey Medvedko
Summary: This study focused on the photoprocesses of bis(18-crown-6)-1,3-distyrylbenzene (DSB) and its complexes with barium and lead perchlorates in a MeCN-CH2Cl2 mixture. Triplet DSB complexes were found to play a role in radiationless deactivation and fluorescence processes, with the most effective intersystem crossing observed in the lead perchlorate complex. Quantum chemistry was used to calculate geometric structures and absorption spectra, providing explanations for the observed results.
Review
Chemistry, Multidisciplinary
Steven E. Beutick, Pascal Vermeeren, Trevor A. Hamlin
Summary: The 1,3-dipolar cycloaddition reaction has proven immensely useful in organic, material, and biological chemistry, with metal catalysis and predistortion or electronic tuning of the dipolarophile enhancing reactivity. Quantum chemical calculations are critical for understanding physical factors controlling reactivity and selectivity, and design principles derived from in silico calculations are invaluable for tailored reactivity of new dipolarophiles.
CHEMISTRY-AN ASIAN JOURNAL
(2022)
Article
Chemistry, Applied
Armands Maleckis, Marija Cvetinska, Evans Griskjans, Kirills Dmitrijevs, Kaspars Traskovskis, Sergey Belyakov, Elena Kirilova
Summary: This paper discusses the synthesis, characterization, and photophysical properties of benzanthrone-derived sulfides. The compounds were synthesized through nucleophilic aromatic substitution reactions. Structural characterization was conducted using NMR, FTIR, and mass spectrometry, confirming the chemical structures. The photophysical analysis showed solvatochromic effects and fluorescence attributed to charge transfer.
Article
Biochemistry & Molecular Biology
Hassan Rasouli, Seyed Mohammad Bagher Hosseini Ghazvini, Reza Yarani, Ali Altintas, Saber Ghafari Nikoo Jooneghani, Teodorico C. Ramalho
Summary: Alzheimer's disease is a major neurodegenerative disorder, and natural metabolites, such as alkaloids and flavonoids, have shown potential in preventing and improving its complications. However, the lack of data on the molecular mode of action and the ability to cross the blood-brain barrier limits the application of these compounds in AD therapy. This study used docking and quantum studies to determine the binding mode of flavonoids with protein kinases involved in AD pathogenesis, and found that quantum chemical descriptors can help correct virtual docking results and identify promising backbones for further development.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Polymer Science
Frederic Dumur
Summary: Visible light photoinitiators that can operate under low light intensity are actively researched to address safety concerns and high energy consumption issues associated with traditional UV photoinitiators. Among these, indane-1,3-dione has been identified as a promising scaffold for design of various structures in this last generation of photoinitiators. Comparisons with reference compounds are provided to evaluate the performance of these photoinitiators.
EUROPEAN POLYMER JOURNAL
(2021)
Article
Chemistry, Organic
Nagaraju Payili, Santhosh Reddy Rekula, Challa Gangu Naidu, Satyanarayana Yennam
Summary: A simple and efficient synthesis has been developed for 1,2,4-triazole derivatives with good yields using 2-arylidene-1,3-indandiones and 1-methylhydrazine-l-carbonitrile. The reactions involve formal [3 + 2] cycloaddition and skeletal rearrangement followed by T3P mediated dehydrogenative coupling. This method provides a new and useful strategy for the synthesis of novel 1,2,4-triazole derivatives.
TETRAHEDRON LETTERS
(2021)
Article
Chemistry, Physical
Goncagul Serdaroglu, Nesimi Uludag, Erol Ercag, Paramasivam Sugumar, Parthasarathi Rajkumar
Summary: Various carbazole derivatives were synthesized and characterized, revealing the preferential intermolecular interactions of one compound, the factors contributing to the reduction of stabilization energy, and the highest binding affinity with a human enzyme. Antioxidant properties were also studied, indicating the potential of a specific compound. Additionally, molecular docking calculations were performed on enzymes to further understand the interactions of the synthesized compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Applied
Denys Snigur, Maksym Fizer, Alexander Chebotarev, Olena Lukianova, Olena Zhukovetska
Summary: In this study, the acid-base properties and spectrophotometric characteristics of the food dye Erythrosine were investigated. The ionization constants of Erythrosine were determined using UV/Vis spectrophotometry and tristimulus colorimetry methods. It was found that there is a direct relationship between the dye's molar absorptivity and the solvent's dielectric permittivity, with a hypsochromic shift of the absorption maximum observed as the Hansen parameter increases.
Article
Chemistry, Multidisciplinary
Svitlana Shishkina, Viktoriya V. Dyakonenko, Alexander A. Ishchenko, Andrii Kulinich
Summary: The concept of the ideal polymethine state is crucial in the theory of color of pi-conjugated organic compounds. Through an X-ray crystallographic study of a vinylogous series of merocyanines, it is found that achieving the ideal polymethine state in the crystal can be done through a careful choice of the donor-acceptor properties of the end-groups. The length of the polymethine chain has minimal impact on the electronic symmetry of these dyes in the solid state.
STRUCTURAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Valery N. Bliznyuk, Ayman F. Seliman, Nadezhda A. Derevyanko, Andrew Dugan, Alexander A. Ishchenko, Timothy A. DeVol
Summary: Plastic scintillators based on new organic fluorophores developed in this study show high radioluminescence when combined with a PVT matrix. The fluorophores can be prepared in different forms and applied for radiation detection. Mechanisms of energy transfer and conversion, as well as enhancements in scintillator performance for radiation detection, are discussed in detail.
ISRAEL JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Vladyslav Polishchuk, Andrii Kulinich, Sergey Suikov, Eduard Rusanov, Mykola Shandura
Summary: A novel series of mero-anionic polymethines of the D-π-A-π-A' type have been synthesized and their spectral properties studied. These dyes exhibit long-wavelength absorption maxima ranging from 594-777 nm, with a high molar absorbance up to 337 000 M-1 cm(-1). The fluorescence quantum yields of these dyes can reach up to 84% for those absorbing in the visible spectral range. The solvatochromism of these dyes is observed in different solvent pairs, with a hypsochromic shift in the absorption maximum when methanol is used as the solvent.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
T. V. Bezrodna, A. A. Ishchenko, L. F. Kosyanchuk, N. A. Derevyanko, O. I. Antonenko, V. I. Bezrodnyi
Summary: The luminescence spectral properties of two symmetrical indocyanine dyes with different substituents near nitrogen atoms were investigated in polyurethane matrices. The possibility of covalent bonding between the indocyanine dye and polyurethane was shown through analysis of IR spectra, which measured the reaction product between an indolenine salt and phenyl isocyanate, as well as the individual compounds of the salt and isocyanate.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
(2022)
Article
Optics
N. Ibrayev, E. Seliverstova, D. Temirbayeva, A. Ishchenko
Summary: The plasmonic effect of Ag nanoparticles on singlet-singlet and triplet-singlet energy transfer in organic molecules was studied. It was found that the plasmonic effect enhanced both types of energy transfer, leading to increased fluorescence and phosphorescence intensity, as well as improved transfer efficiency.
JOURNAL OF LUMINESCENCE
(2022)
Article
Optics
Tamara Bezrodna, Volodymyr Bezrodnyi, Alexander Ishchenko, Yurii Slominskii, Illia Sharanov
Summary: The spectral and nonlinear optical properties of new tricarbocyanine dyes, which are derivatives of benzo[cd]indole and absorb efficiently in the wavelength range of 1.05-1.08 μm, have been studied. Based on these dyes, passive Q-switches in liquid (ethanol solutions) and polymer (triplexes with dye-doped polyurethane films between optical glass substrates) forms have been developed for neodymium lasers. The Q-switches exhibit 100% modulation depth in generating ultrashort pulse trains and demonstrate a highly stable regime of passive mode-locking. Comparisons with existing analogues based on organic dyes, nanotubes, graphene, inorganic semiconductors, mirrors (SESAM), LiF:F-2(-), and Cr4+:YAG have shown advantages of the new Q-switches.
Article
Chemistry, Multidisciplinary
A. A. Ishchenko, I. V. Kurdyukova, Yu. L. Slominskii, I. P. Sharanov
Summary: It is shown that new benzo[cd]indole-based heptamethinecyanines (HMCs) have a short-lived photoexcited state and high light absorption in the range of neodymium lasers. The electronic structure and types of electronic transitions in HMCs are analyzed using DFT and TD-DFT methods. The influence of vibronic and intermolecular interactions on the short lifetime is considered. The advantages of HMCs for passive mode locking of lasers over known dyes with short lifetime are demonstrated.
THEORETICAL AND EXPERIMENTAL CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Andrii V. Kulinich, Alexander A. Ishchenko
Summary: Merocyanines are versatile and promising functional dyes with easily adjustable electronic structure. They have a wide range of practical properties and are extensively applied and studied in various fields. However, studying and designing merocyanines is a challenging task due to the complex nature of their electronic structure.
Article
Polymer Science
Dmitry G. Vyshnevsky, Valeriia N. Ovdenko, Valeriy A. Pavlov, Liudmyla Yu Gryshchuk, Nikolay A. Davidenko, Alexander A. Ishchenko
Summary: A series of 4,40-substituted 3-hydroxyethyl-pentaza-1,4-dienes were synthesized and their photolysis, photosensitivity, and stability were investigated. It was found that electron donating substituents increased photosensitivity, while electron withdrawing substituents increased photolytic stability. The compounds were also studied as radical polymerization initiators.
JOURNAL OF MACROMOLECULAR SCIENCE PART A-PURE AND APPLIED CHEMISTRY
(2023)
Article
Chemistry, Physical
Niyazbek Kh. Ibrayev, Evgeniya V. Seliverstova, Rashid R. Valiev, Assel E. Kanapina, Alexander A. Ishchenko, Andrii V. Kulinich, Theo Kurten, Dage Sundholm
Summary: This study experimentally and theoretically investigated the effect of localized surface plasmon resonance (LSPR) of a system comprising a highly dipolar merocyanine dye and a silver nanoparticle (NP). A theoretical model was developed to estimate the fluorescence quantum yield using quantum chemical calculations. The results showed that the presence of plasmonic NPs increased the fluorescence quantum yield by a factor of two, and the LSPR effect could be enhanced or diminished depending on the dielectric constant of the environment.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
A. A. Ishchenko, A. T. Syniugina
Summary: Different approaches to the development of promising photosensitizers based on polymethine dyes (PD) for photodynamic therapy are discussed, including the influence of heavy atoms, chromophore interaction, electron transfer, and free radicals on singlet oxygen generation. The mechanisms of PD photodynamic activity under hypoxia conditions are considered, as well as the structural modifications for targeted delivery to cancer cells.
THEORETICAL AND EXPERIMENTAL CHEMISTRY
(2023)
Proceedings Paper
Materials Science, Multidisciplinary
I. Kurdyukova, A. A. Ishchenko, M. Bogdanovich, S. L. Bondarev, A. A. Romanenko, A. G. Ryabtsev, G. Ryabtsev
Summary: We selected cationic polymethine dyes with different structures as the passive Q-switch for a diode-pumped solid-state neodymium laser. Among them, a certain dye closely matched the desired absorption characteristics. Quantum-chemical calculations and taking into account the polarity of the medium explained the long-wavelength and higher electronic transitions of the dye. This dye was successfully used as a laser Q-switch, achieving passive mode locking in diode-pumped neodymium lasers.
MATERIALS TODAY-PROCEEDINGS
(2022)
