Article
Chemistry, Applied
Qiaozhuo Wu, Sean A. C. McDowell, Qingzhong Li
Summary: This study predicted and characterized the single-electron spodium bond in the complexes of SpX(2) (Sp = Zn, Cd, and Hg; X = H, F, Cl, Br, and CH3) with the H3C radical. The interaction energy range was 7-30 kJ/mol, indicating a strong affinity between the Sp atom in SpX(2) and the H3C radical. The strength of the spodium bond depended on the size of the Sp atom and the substituent X in the Lewis acid, with the strongest bond observed in Hg < Cd < Zn complexes. Halogen substitution strengthened the spodium bond, while CH3 groups weakened it. Regardless of the intensity, the single-electron spodium bond exhibited partially covalent characteristics.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Samira Gholami, Mohammad Aarabi, Slawomir J. Grabowski
Summary: MP2/aug-cc-pVTZ calculations were performed on systems containing a proton or a lithium cation located between two pi-electron systems or between pi-electron and sigma-electron units. The nature of interactions between these systems, including whether they can be classified as hydrogen or lithium bonds, was discussed. The properties of the interactions with the proton and with the lithium cation in the analyzed complexes were described using the Electron Localization Function and the Natural Bond Orbital approaches.
Article
Biochemistry & Molecular Biology
Qiaozhuo Wu, Shubin Yang, Qingzhong Li
Summary: This passage describes the chemical reaction between malondialdehyde and triel bonds, and analyzes the influence between different atoms. The triel bond formed by the hydroxyl oxygen enhances the intramolecular hydrogen bond and promotes proton transfer, while the triel bond formed by the carbonyl oxygen weakens the hydrogen bond and inhibits proton transfer.
Article
Chemistry, Physical
Nicholas Anto-Sztrikacs, Felix Ivander, Dvira Segal
Summary: Standard quantum master equation techniques are limited to capturing second-order effects in the coupling between microscopic systems and reservoirs. The reaction coordinate (RC) quantum master equation framework allows for the investigation and classification of higher-order transport mechanisms.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Biochemistry & Molecular Biology
Frank Weinhold
Summary: This article discusses the problematic use of the term "noncovalent interactions" in relation to hydrogen bonds, rotation barriers, steric repulsions, and other stereoelectronic phenomena. It is argued that these phenomena are consequences of the same orbital-level concepts of electronic covalency and resonance that govern all chemical bonding phenomena. The retention of such terminology is misleading and perpetuates inappropriate division of the introductory chemistry curriculum into separate covalent and noncovalent modules. If retained, the line of distinction between covalent and noncovalent interactions should be redrawn to better unify the pedagogy of molecular and supramolecular bonding phenomena.
Article
Chemistry, Organic
Karnjit Parmar, Michel Gravel
Summary: Natural bond orbitals (NBOs) provide a localized description of molecules. Deleting the interactions between pi and pi* orbitals in aromatic systems and using the NBO program allows for a quantitative measurement of pi-aromaticity. This method can be applied to the study of local aromaticity in polycyclic aromatic hydrocarbons (PAHs) and other non-planar systems.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Yi-Nan Liu, Zhen-Ting Lv, Wen-Li Lv, Dong-Feng Liu, Xian-Wei Liu
Summary: We developed a label-free and noninvasive imaging method to measure electron transfer in microbial cells. By imaging the redox reaction of cytochromes in microbial cells, we obtained the electrochemical activity parameters of individual cells, revealing heterogeneities in electron transfer at the single-cell level.
Article
Chemistry, Physical
Mouadh Tlili, Hafedh Abdelmoulahi, Sahbi Trabelsi, Salah Nasr, Miguel A. Gonzalez, Marie-Claire Bellissent-Funel, Jacques Darpentigny
Summary: This study investigated the local order of liquid propionic acid using various methods including neutron scattering data, density functional theory, natural bond orbital and atoms-in molecules analysis, and molecular dynamics simulations. The structure factor, molecular form factor, and intermolecular pair correlation function of the liquid were determined through the analysis of neutron scattering data. DFT calculations were used to optimize possible molecular arrangements, and cyclic clusters were found to best describe the local order of the liquid. NBO and AIM calculations were performed to determine the strength and stabilization energy of hydrogen bonds in the most likely associations. Molecular dynamics simulations confirmed the consistency of the simulation results with the experimental data and highlighted the H-bond interactions in the liquid propionic acid.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Physics, Applied
T. W. J. Metzger, K. A. Grishunin, D. Afanasiev, R. M. Dubrovin, E. A. Mashkovich, R. V. Pisarev, A. V. Kimel
Summary: Using polarization sensitive terahertz transmission spectroscopy, this study investigates the changes in waveform of THz pulses propagating through a thick antiferromagnetic crystal of CoF2. The changes are strongly dependent on the initial polarization and temperature, and are quantified and explained in terms of magnetic linear birefringence and dichroism. The study also reveals significant changes in the polarization of THz pulses along the pulse duration.
APPLIED PHYSICS LETTERS
(2022)
Article
Multidisciplinary Sciences
K. Ayisha Begam, N. Kanagathara, M. K. Marchewka, An-Ya Lo
Summary: In this study, a triazine derivative called DMTHO was synthesized and investigated using density functional theory. The results suggest that this compound may have potential as an anti-breast cancer agent.
Article
Chemistry, Physical
Yi Feng, Zhe Li, Chuan-Qi Cheng, Wen-Jing Kang, Jing Mao, Gu-Rong Shen, Jing Yang, Cun-Ku Dong, Hui Liu, Xi-Wen Du
Summary: The research utilized a laser ablation technique to prepare a strawberry-like catalyst embedded with Co3O4 and Ag cluster, effectively promoting water electrolysis process, reducing overpotential, and enhancing the performance of hydrogen evolution and oxygen evolution.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Na Kong, Jin He, Wenrong Yang
Summary: Controlling and understanding the chemistry of molecular junctions is important in various fields. Stochastic single-entity collision electrochemistry (SECE) provides powerful tools to study single entities at the nanoscale. Molecular junctions formed by SECE collision have potential applications in monitoring molecular dynamics with high spatial and temporal resolution.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Sam Armenta Butt, Stephen D. Price
Summary: Collisions between Ar2+ and N-2 were studied at a collision energy of 5.1 eV, revealing four reaction channels and the competition between direct electron transfer and 'sticky' collisions. Forward scattering with a marked tail to higher angles was observed, indicating complex dynamics between the reactants.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Bernhard Kretz, Philipp Wutz, Jakob Schedlbauer, Jan Vogelsang, John M. Lupton, David A. Egger
Summary: We investigate the role of preaggregation between photocatalyst and substrate in the molecular dye rhodamine 6G using fluorescence correlation experiments and quantum-mechanical modeling. We find that preaggregation is necessary to achieve charge-transfer rates similar to those observed experimentally. Electrostatic and dispersive interactions are crucial for the molecular attraction involved in preaggregation. By tuning these interactions through chemical design, we can adjust the binding energies of photocatalyst-substrate assemblies, offering a promising concept in photocatalysis.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Review
Materials Science, Multidisciplinary
Siyuan Fang, Yun Hang Hu
Summary: Single-molecule atomic force microscopy (sm-AFM) achieves unprecedented atomic resolution and single-molecule sensitivity through tip functionalization, enabling atomically precise manipulation and on-surface reactions. It allows lateral and vertical movements of single molecules and even single atoms, and can create and in situ image novel molecules and radicals as a compatible on-surface reactor.
