Article
Biochemistry & Molecular Biology
Nikita E. Frolov, Anastasia V. Shishkina, Mikhail V. Vener
Summary: Trimethylglycine (glycine betaine, GB) is an important organic osmolyte that accumulates in plants in response to environmental stresses. The hydration and aggregation properties of GB have been studied at the atomistic level, revealing the significance of noncovalent interactions in the protective mechanism.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Derek C. Obenschain, John R. Tabor, Forrest E. Michael
Summary: The allylic C-H amination of alkenes is a powerful method for selectively forming new C-N bonds. In this study, a metal-free protocol was developed using unactivated primary carbamates as the nitrogen source. The use of a sterically hindered NHC-selenium catalyst was crucial for achieving high yields. The reaction showed good regio- and stereoselectivities, and a wide range of carbamate-protecting groups could be incorporated into alkene substrates.
Article
Chemistry, Physical
Ali Eltareb, Gustavo E. Lopez, Nicolas Giovambattista
Summary: PIMD and RPMD simulations were used to study the properties of water and heavy water, revealing limitations in replicating the observed fluctuations in properties under supercooled conditions. Comparison with classical MD simulations showed minor differences in most properties, with exceptions in C-P(T), D(T), and structural properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Jibiao Li, Chang Qing Sun
Summary: Understanding the nature of H-bonding interactions is essential in modern sciences. Using density functional theory calculations, two unique H-bonding types were identified on close-packed metal surfaces, showing contrasting features to conventional H-bonds in liquid water and water ices. A trade-off-like cooperativity law and oxygen backbone cooperativity rule were discovered, revealing divergent trends and competitive variations in the electrostatic and Pauli repulsion strengths. This knowledge expands understanding of H-bonding interactions and has implications for manipulating H-bonds at electronic levels and resolving cooperative H-bonding nature in different aqueous systems.
MATERIALS TODAY ADVANCES
(2021)
Article
Multidisciplinary Sciences
Kaku Maekawa, Shintaro Yamada, Rahul Sharma, Jayanta Chaudhuri, Scott Keeney
Summary: This study demonstrates that the triplex-forming potential of H-DNA motifs in the mouse genome can be evaluated using S1-seq method. Prominent clusters of S1-seq reads that coincide with H-DNA motifs and correlate strongly with the triplex-forming potential were observed in genomic DNA isolated from mouse testis cells and splenic B cells. The study further explores how the structure of H-DNA is modified by polypyrimidine repeat length and the presence of repeat-interrupting substitutions using naturally occurring H-DNA motifs across the mouse genome.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Chemistry, Multidisciplinary
Jake W. Wilson, Bo Su, Makoto Yoritate, Jake X. Shi, John F. Hartwig
Summary: We report the iridium-catalyzed, stereoselective conversion of secondary alcohols or ketones to anti-1,3-diols by the silylation of secondary C-H bonds ? to oxygen and oxidation of the resulting oxasilolane. The silylation occurs with high selectivity at a secondary C-H bond ? to oxygen over distal primary or proximal secondary C-H bonds.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Jake W. Wilson, Bo Su, Makoto Yoritate, Jake X. Shi, John F. Hartwig
Summary: In this paper, we report the iridium-catalyzed conversion of secondary alcohols or ketones to anti-1,3-diols. This conversion is achieved through the silylation of secondary C-H bonds and subsequent oxidation of the resulting oxasilolane. The silylation occurs selectively at secondary C-H bonds ? to oxygen, and the catalyst used in this process is formed from a simple bisamidine ligand, which provides a long catalyst lifetime.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Organic
Raghunath Bag, Nagendra K. Sharma
Summary: This study presents a convenient synthetic method for the Pd-catalyzed picolinamide-directed site-selective C(sp(2))-H chalcogenation of alpha-amino acids and peptides. It has been successfully applied to the synthesis of a variety of alpha-amino acids, benzylamines, and phenethyl amines with moderate to good yields and good selectivity. Moreover, it allows for late-stage peptide chalcogenation and offers wide substrate scopes and various postsynthetic utilities.
ORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Physical
Mwadham M. Kabanda, Indra Bahadur
Summary: A theoretical study investigated the solute-solvent interactions between 1-ethyl-3methyl-imidazolium ([EMIM]+) dicyanamide ([DCA]-) ionic liquid (IL) and traditional molecular solvents (water, methanol, and chloroform). The study revealed strong interactions between the IL and co-solvents at nearly all possible interaction sites, with polar solvents showing stronger interactions compared to nonpolar solvents.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Natalia Sacharczuk, Anna Olejniczak, Maciej Bujak, Marcin Podsiadlo
Summary: A series of primary amines, including ethylamine, propylamine, butylamine, and pentylamine, were studied at high pressure using single-crystal X-ray diffraction. The structures of these compounds at ambient temperature were determined up to approximately 5 GPa. Ethylamine crystallizes in phase II of space group P2(1)/c at high pressure, which is consistent with the ambient pressure and low-temperature phase. Six new polymorphs were discovered for other amines, with two each for propylamine, butylamine, and pentylamine. The competition between NH...N and CH...N intermolecular interactions was investigated for the polymorphic forms of all amines. The properties of the compounds were found to be correlated with the number of carbon atoms in their aliphatic chains.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Leonid A. Bulavin, Yevgenii G. Rudnikov, Alexander V. Chalyi
Summary: The anomalous behavior of water's thermodynamic responses, such as isothermal compressibility, isobaric thermal expansion coefficient, and isobaric heat capacity, was analyzed using reliable physical-chemical databases. The expressions for these responses were obtained based on derivatives of entropy, volume, and internal energy with respect to thermodynamic variables. It was found that the volume contribution could be neglected for liquid water in the temperature range of 0 to 200°C. The temperature dependence of the derivative -( partial differential V/ partial differential P)T, which determines the isothermal water compressibility, reached its minimum value at the singular temperature of & theta; = (42.2 & PLUSMN; 0.2)°C. Experimental comparisons confirmed that the anomalous behavior of water's thermodynamic responses was associated with the entropy contribution around the singular temperature of & theta; = (42.2 & PLUSMN; 0.2)°C.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Steve Scheiner
Summary: The tetrel bond utilizes elements from the C, Si, Ge, Sn, Pb family as electron acceptors in interactions with a partner Lewis base. The geometric deformation within the tetrel-bearing Lewis acid monomer is an important issue affecting the strength of the bond. While C is a reluctant participant in tetrel bonding due to its low polarizability, its significance in organic and biochemistry warrants a thorough understanding of its potential in this regard.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Zhong-hua Cui, Yu-qian Liu, Meng-hui Wang
Summary: The study found unexpectedly linear group 13 E equivalent to E triple bonds in the D-4h-symmetry E2Li62+ clusters, which are stabilized by the multi-center sigma bond and the electrostatic interactions from surrounding Li-6 motifs.
Article
Polymer Science
Gaukhar Toleutay, Esra Su, Gaukhargul Yelemessova
Summary: Polyampholyte hydrogels possess excellent antibacterial and antifouling properties, making them appealing for various biomedical applications. They also find potential uses in areas like food safety, wastewater treatment, and desalination. This study investigated the effects of chemical and physical interactions on the performance of polyampholyte hydrogels, specifically focusing on their mechanical and rheological properties. Different gel characteristics were achieved by varying the initial monomer concentration and crosslinker ratios, demonstrating the ability to reduce the amount of chemical crosslinker required for a desired level of crosslinking. Additionally, the incorporation of N,N-dimethylacrylamide resulted in improved material performance due to an increase in hydrogen bond formation.
Article
Chemistry, Organic
Sumit, Devesh Chandra, Ankita Thakur, Ankit Kumar Dhiman, Upendra Sharma
Summary: In this study, a highly regioselective trifluoromethylthiolation of the unactivated C(sp(3))-H bond of 8-methylquinolines catalyzed by Rh(III) was explored, with good yields and high regioselectivity. The reaction conditions are also applicable for late-stage functionalization of natural molecules santonin and caffeine-substituted 8-methylquinoline.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Rammile Ettelaie, Sergey V. Lishchuk
Article
Chemistry, Multidisciplinary
Sergey V. Lishchuk, Rammile Ettelaie
Article
Chemistry, Physical
Sergey V. Lishchuk, Rammile Ettelaie, Tom Annable
Article
Materials Science, Multidisciplinary
O. O. Fatoba, R. Leiva-Garcia, S. V. Lishchuk, N. O. Larrosa, R. Akid
Article
Chemistry, Physical
Sergey V. Lishchuk, Johann Fischer
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Physics, Fluids & Plasmas
S. V. Lishchuk
Article
Physics, Fluids & Plasmas
S. V. Lishchuk
Article
Multidisciplinary Sciences
Xia Rong, Rammile Ettelaie, Sergey Lishchuk, Huaigang Cheng, Ning Zhao, Fukui Xiao, Fangqin Cheng, Hengquan Yang
NATURE COMMUNICATIONS
(2019)
Article
Materials Science, Multidisciplinary
Sergey Lishchuk
Summary: The ab initio electromagnetic theory of Fano resonances in resonant plasmonic nanostructures and metamaterials, developed by Gallinet and Martin, is extended to the case of double Fano resonances. The Feshbach-Fano partitioning formalism is employed to derive the exact microscopic expressions for the parameters governing the optical response of the system.
Article
Physics, Fluids & Plasmas
Lyuba Alboul, Sergey Lishchuk
Summary: The bulk viscosity of dilute argon gas is calculated using molecular dynamics simulations. The results show that the bulk viscosity is proportional to density squared. The choice of pair interaction model significantly affects the value of the bulk viscosity coefficient, while the inclusion of three-body interaction has no noticeable effect on the bulk viscosity in dilute states.
Article
Chemistry, Physical
Sergey V. Lishchuk, Rammile Ettelaie
Article
Computer Science, Interdisciplinary Applications
I. Halliday, S. V. Lishchuk, T. J. Spencer, K. Burgin, T. Schenkel
COMPUTER PHYSICS COMMUNICATIONS
(2017)
Review
Chemistry, Physical
Rammile Ettelaie, Adem Zengin, Sergey V. Lishchuk
CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
(2017)
Article
Physics, Fluids & Plasmas
Sergey V. Lishchuk
Article
Physics, Fluids & Plasmas
I. Halliday, S. V. Lishchuk, T. J. Spencer, G. Pontrelli, P. C. Evans
Article
Physics, Multidisciplinary
Tinggui Chen, Baizhan Xia, Dejie Yu, Chuanxing Bi
Summary: This study proposes a gradient phononic crystal structure for enhanced acoustic sensing. By breaking the symmetry of the PC structure, topologically protected edge states are introduced, resulting in topological acoustic rainbow trapping. The robustness and enhancement properties are verified numerically and experimentally.
