Article
Chemistry, Physical
Zheng-Wang Qu, Hui Zhu, Stefan Grimme
Summary: The study on catalytic aromatic chlorination using N-chlorosuccinimides under mild conditions has revealed a novel catalytic mechanism and highlighted the potential role of O=SMe(2) as efficient Cl(+) and H(+) shuttles in the reaction. These mechanistic insights can aid in the rational design of novel dual functional halonium transfer catalysts.
Article
Biochemistry & Molecular Biology
Zoran Glasovac, Borislav Kovacevic
Summary: A simple and efficient computational approach was developed to calculate pK(a) in acetonitrile for phosphorus, nitrogen, and carbon bases. The best model was determined by varying the basis set, level of theory, and solvation model. The Gibbs energy of the proton in acetonitrile was determined through interpolation analysis and obtained excellent agreement with previous results.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Zhen Jiang, Andrew M. Rappe
Summary: The development of lithium batteries, including lithium-ion batteries and lithium-air batteries, is a key technological breakthrough in renewable energy storage. However, designing lithium batteries with high specific power and stability remains challenging. This study systematically investigates the solvation structure and thermodynamic stability of three common inorganic Li salts (LiClO4, LiBF4, and LiPF6) and O2 in two aprotic solvents (DMSO and CH3CN) from an atomic viewpoint. The results provide insights into the solvation shells, diffusion coefficients, and stability performances of the Li+ components in the electrolytes, highlighting the importance of selecting suitable Li salts and solvents for optimized battery performance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Organic
Hui Chen, Liuzhou Gao, Xueting Liu, Guoqiang Wang, Shuhua Li
Summary: A new strategy has been developed for the synthesis of 1,1-diaryl and triarylsubstituted alkenes through B(C6F5)(3)-catalyzed hydroarylation of alkynes with phenols. The reactions exhibit excellent regioselectivity and good stereoselectivity, with computational and experimental studies suggesting an acid-catalyzed isomerization mechanism for the formation of Z-triaryl substituted alkenes from internal alkynes and phenols.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Thermodynamics
Martin P. Dirauf, Max Conrad, Andreas S. Braeuer
Summary: Mixture density data for four binary systems composed of carbon dioxide and organic solvents were reported, with a Non-Random Hydrogen Bonding model used for correlation analysis. The modeled mixture densities showed good agreement with the experimental data, and the experimental data also enabled estimation of the boiling point line for the binary systems.
FLUID PHASE EQUILIBRIA
(2021)
Article
Chemistry, Multidisciplinary
Poosa Mallesham, Venkatesh Miriyala, Satyanarayana Yennam, Paul Douglas Sanasi, Manoranjan Behera
Summary: An efficient method for synthesizing substituted 2-amino phenoxazinones using T3P & REG via oxidative cross-coupling of commercially available 2-amino phenols is described. The reaction is transition metal-free, enzyme-free, and non-photochemical, leading to shorter reaction times and moderate to good yields.
Article
Engineering, Electrical & Electronic
Kei Noda, Yuki Hiruma, Yuji Yoshihashi, Masashi Uebe, Akihiro Ito
Summary: This study investigates the effectiveness of DMe-N-DMBI-H as a solution-processable donor dopant in comparison to N-DMBI-H, showing that DMe-N-DMBI-H exhibits slightly stronger electron-donating ability based on electrochemical and electrical characterizations as well as quantum chemical calculations.
ACS APPLIED ELECTRONIC MATERIALS
(2021)
Article
Thermodynamics
Ana L. R. Silva, Jorge M. Goncalves, Victor M. F. Morais, Maria D. M. C. Ribeiro da Silva
Summary: This study focused on the energetic-structural correlations of compounds with a pentagonal heterocyclic ring and different substituents, contributing to the assessment of their thermodynamic stability and understanding of the thiol-thione tautomeric equilibrium. Experimental and computational thermochemical studies of three mercaptothiadiazoles were conducted, revealing that methyl-substituted thiadiazole is more stable in both gaseous and crystalline phases. Quantum chemical calculations confirmed the thione form as the predominant tautomer for mercaptothiadiazoles. Activation energies of the tautomeric equilibrium were calculated, showing that thiol-thione hydrogen transfers are unfavorable reactions in gas phase and with polar solvents present.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2022)
Article
Engineering, Chemical
Laszlo Kiss, Sandor Kunsagi-Mate
Summary: The study found that the anodic pretreatment potential in acetonitrile greatly influences the electropolymerisation process at glassy carbon electrode. Anodic deactivation of the glassy carbon electrode was observed at potentials higher than 2 V. Electrooxidation of para-substituted phenols in acetonitrile on platinum electrode did not result in fouling layer.
PERIODICA POLYTECHNICA-CHEMICAL ENGINEERING
(2021)
Article
Physics, Multidisciplinary
A. Jumabaev, H. Hushvaktov, B. Khudaykulov, A. Absanov, M. Onuk, I. Doroshenko, L. Bulavin
Summary: The intermolecular interaction and vibrational spectra in dimethyl sulfoxide (DMSO) have been studied using Raman spectroscopy and ab initio calculations, revealing the characteristics of DMSO-water complexes.
UKRAINIAN JOURNAL OF PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
K. G. Aleksanyan, V. N. Koshelev, E. G. Cheban, O. A. Stokolos, A. Yu Kilyakova, A. S. Sorokina, L. P. Shamsutdinova, M. B. Gazizov, A. L. Pistsova, D. R. Aleksanyan, S. A. Agadzhanyan
Summary: The selection and optimization of antioxidants depend on various factors such as fuel composition, technical characteristics, and storage conditions. Studies have shown that the activity of phenols as antioxidants is related to parameters like ionization potential, LUMO energy, enthalpy, total energy, and the C-O-H valence angle.
IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA I KHIMICHESKAYA TEKHNOLOGIYA
(2021)
Article
Chemistry, Multidisciplinary
Anna Peterson, Mari-Liis Ludvig, Jevgenija Martonova, Sandra Kaabel, Paul Kerner, Merle Uudsemaa, Aleksander Trummal, Maria Fomitsenko, Tonis Pehk, Riina Aav, Jasper Adamson
SUPRAMOLECULAR CHEMISTRY
(2020)
Article
Biochemical Research Methods
Andre Leesment, Ivari Kaljurand, Aleksander Trummal, Agnes Kutt, Thomas Netscher, Werner Bonrath, Ivo Leito
RAPID COMMUNICATIONS IN MASS SPECTROMETRY
(2020)
Article
Chemistry, Physical
C. Mayeux, P. Burk, J-F Gal, I Leito, L. Massi
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Multidisciplinary
Anastasios G. Papadiamantis, Jaak Janes, Evangelos Voyiatzis, Lauri Sikk, Jaanus Burk, Peeter Burk, Andreas Tsoumanis, My Kieu Ha, Tae Hyun Yoon, Eugenia Valsami-Jones, Iseult Lynch, Georgia Melagraki, Kaido Tamm, Antreas Afantitis
Article
Biochemical Research Methods
Eliise Tammekivi, Ali Ghiami-Shomami, Sofja Tshepelevitsh, Aleksander Trummal, Mihkel Ilisson, Sigrid Selberg, Signe Vahur, Anu Teearu, Mart Lokov, Pilleriin Peets, Todd Pagano, Ivo Leito
Summary: Monoaminoacridines were studied as potential matrices for MALDI(-)-MS analysis, with 3- and 4-aminoacridine showing superior performance in obtaining acceptable spectra. The compounds were characterized for their spectral, proton transfer-related, and crystallization properties, and a novel algorithm was developed for MS data analysis. All five studied aminoacridines were found to be suitable as matrix materials, with interesting results showing the benefits of using a small amount of matrix material mixed with an excess amount of sample in obtaining the best mass spectra.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Claudio Iacobucci, Lionel Massi, Elisabet Dunach, Peeter Burk, Jean-Francois Gal
Summary: This study investigated the interaction between three representative Au(I) catalysts and 27 organic molecules using mass spectrometry and density functional theory. The experimental and computational results revealed significant correlations between the affinity of substrates for the cationic gold complexes and their dissociation energies, providing valuable insights into their interaction mechanisms.
Article
Chemistry, Multidisciplinary
Matt Rammo, Aleksander Trummal, Merle Uudsemaa, Juri Pahapill, Katrin Petritsenko, Meelis-Mait Sildoja, Charles W. Stark, Sigrid Selberg, Ivo Leito, Kirsti Palmi, Jasper Adamson, Aleksander Rebane
Summary: In this study, we successfully controlled the fluorescence characteristics and two-photon excited fluorescence (2PEF) characteristics of fluorophores by changing the environmental acidity. This change was achieved through the design of four novel two-photon excited fluorophores.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Book Review
Biochemical Research Methods
Peeter Burk
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Charles W. Stark, Matt Rammo, Aleksander Trummal, Merle Uudsemaa, Juri Pahapill, Meelis-Mait Sildoja, Sofja Tshepelevitsh, Ivo Leito, David C. Young, Bartosz Szymanski, Olena Vakuliuk, Daniel T. Gryko, Aleksander Rebane
Summary: The Laporte rule states that one- and two-photon absorption spectra of symmetric molecules should display alternatively forbidden electronic transitions. However, for organic fluorophores, the distinction between symmetric and non-inversion symmetric two-photon spectra is often unclear due to vibronic interactions. In this study, we use protonation to break and then reconstitute inversion symmetry in a symmetric diketopyrrolopyrrole, resulting in significant changes in two-photon absorption. Through experiments and calculations, we explain how low-frequency vibrational modes can lead to deviations from the Laporte rule and propose the system as an inversion symmetry switch for two-photon sensing applications.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Jaana Tammiku-Taul, Peeter Burk
Summary: This study conducted computational research on the relative ionization efficiencies of three isomeric nitroanilines and proposed a prediction method. The results showed that the difference in gas-phase and droplet energies is correlated with the ionization efficiencies.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Multidisciplinary
Anna Cowart, Mari-Liis Bruk, Nikita Zoglo, Helena Roithmeyer, Merle Uudsemaa, Aleksander Trummal, Kaspar Selke, Riina Aav, Elina Kalenius, Jasper Adamson
Summary: In this study, the binding properties of an oxacalix[4]arene carboxylate macrocycle towards various organic ammonium cations were investigated. It was found that the substituents attached to the guest ammonium compound significantly influenced the binding strengths of the host. Moreover, the characteristic binding pattern changed from the gas phase to solution due to different intermolecular interactions. Key factors affecting host-guest binding efficacy were identified and rules for molecular structural motifs of the interacting parts were suggested to facilitate sensing of ammonium cations.
Article
Chemistry, Multidisciplinary
Jasper Adamson, Helena Roithmeyer, Merle Uudsemaa, Aleksander Trummal, Mari-Liis Bruk, Sebastian Kramer, Indrek Reile, Vitalijs Rjabovs, Kirsti Palmi, Matt Rammo, Riina Aav, Elina Kalenius
Summary: In this study, a series of new switchable azobenzene macrocycles with 10 to 40 aromatic rings were detected using mass spectrometry, ion mobility (IM) mass spectrometry, and NMR experiments. The photo-switching responsiveness of the smallest macrocycle with 2 azobenzene units and 10 aromatic rings was studied through irradiation experiments and UV-Vis absorption and NMR spectroscopy. DFT calculations were used to understand the conformation of this isolated species in solution.
SUPRAMOLECULAR CHEMISTRY
(2023)
Article
Chemistry, Analytical
Nele Reimets, Kerti Ausmees, Sirje Vija, Aleksander Trummal, Merle Uudsemaa, Indrek Reile
Summary: This study demonstrates the application of parahydrogen hyperpolarization in NMR analysis of underivatized oligopeptides in solution. The authors investigate the structure of the oligopeptide and hyperpolarization catalyst complexes formed and show that different coordination modes of alanine oligomers with the iridium carbene-based catalyst result in distinctive hydride signals. The study provides insights into the interaction between the organometallic iridium-N-heterocyclic carbene-based catalyst and biopolymers, and demonstrates the detection of underivatized oligopeptides in urine using parahydrogen hyperpolarized NMR.
Article
Chemistry, Multidisciplinary
Lukas Ustrnul, Sandra Kaabel, Tatsiana Burankova, Jevgenija Martonova, Jasper Adamson, Nele Konrad, Peeter Burk, Victor Borovkov, Riina Aav
CHEMICAL COMMUNICATIONS
(2019)
Article
Chemistry, Multidisciplinary
Charles W. Stark, Aleksander Trummal, Merle Uudsemaa, Juri Pahapill, Matt Rammo, Katrin Petritsenko, Meelis-Mait Sildoja, Aleksander Rebane
COMMUNICATIONS CHEMISTRY
(2019)
