Absolute Photoionization Cross Section and Dissociative Ionization Pathways of Alpha-Pinene
Chemphyschem. 2024 Jan 24:e202300891. doi: 10.1002/cphc.202300891. Online ahead of print.ABSTRACTThe absolute photoionization cross section of the monoterpenoid, alpha-pinene (AP), is presented together with the relative photoionization cross sections of its dissociative fragments for the first time. Experiments are performed via multiplexed vacuum ultraviolet (VUV) synchrotron photoionization (PI) mass spectrometry in the 8.0-11.0 eV energy range. Experimental work is conducted at the Advanced Light Source of the Lawrence Berkeley National Laboratory. Dissociative fragments were identified at m/z 121, 94, 93, 92, and 80. ...
Source: Chemphyschem - January 24, 2024 Category: Chemistry Authors: Ryan Rodriguez Craig A Taatjes Giovanni Meloni Source Type: research
Estimate of the C-Cl photoionization cross section and absolute photoionization cross sections of chlorinated organic compounds
Chemphyschem. 2024 Jan 24:e202300896. doi: 10.1002/cphc.202300896. Online ahead of print.ABSTRACTChlorinated organic compounds are prominently used for industrial production, but their vapors and emission byproducts can cause detrimental effects to human health and the environment. To accurately quantify organochlorine compounds, the absolute photoionization cross section of tetrachloroethylene, chlorobenzene, 1,2-dichlorobenzene, and chloroacetone are measured using multiplexed synchrotron photoionization mass spectrometry at the Advanced Light Source at Lawrence Berkeley National Laboratory. These measurements allow for ...
Source: Chemphyschem - January 24, 2024 Category: Chemistry Authors: Yilan Lori Chen Craig A Taatjes Giovanni Meloni Source Type: research
Feroxyhyte - from synthesis and characterization to application
Chemphyschem. 2024 Jan 24:e202300836. doi: 10.1002/cphc.202300836. Online ahead of print.ABSTRACTFeroxyhyte (δ-FeOOH) was synthesized and characterized using X-ray diffractometry (XRD), simultaneous thermal analysis (STA), scanning electron microscopy coupled with energy dispersive X-ray spectroscopy (SEM-EDS), and low-temperature nitrogen adsorption-desorption measurements. Its potential application as adsorbent of an anionic and cationic dyes such as C.I. Acid Violet 1 (AV1) and C.I. Basic Blue 3 (BB3) was investigated by determining the adsorption capacities based on the Langmuir (36.6 mg/g for AV1 and 187 mg/g for BB3...
Source: Chemphyschem - January 24, 2024 Category: Chemistry Authors: Ma łgorzata Wiśniewska Monika Wawrzkiewicz Teresa Urban Stanis ław Chibowski Grzegorz Rzepa Justyna Ha łabuza Tomasz Bajda Source Type: research
Protein Deceleration and Sequencing Using Si3N4-CNT Hybrid Nanopores
In this study, to facilitate capturing of the unfolded protein, highly charged peptide was employed in our simulations, we found that the velocity of unfolded peptide translocating through a hybrid nanopore composed of silicon nitride membrane and carbon nanotube is much slower compared to bare silicon nitride nanopore, it is due to the significant interaction between amino acids and the surface of carbon nanotube. Moreover, by introducing variations in the charge states at the boundaries of carbon nanotube nanopores, the competition and combination of the electrophoretic and electroosmotic flows through the nanopores coul...
Source: Chemphyschem - January 24, 2024 Category: Chemistry Authors: Wei Si Zhen Zhang Jiayi Chen Gensheng Wu Yin Zhang Jingjie Sha Source Type: research
The Scope of the Applicability of Non-relativistic DFT Calculations of NMR Chemical Shifts in Pyridine-Metal Complexes for Applied Applications
Chemphyschem. 2024 Jan 23:e202300986. doi: 10.1002/cphc.202300986. Online ahead of print.ABSTRACTHeavy metals are toxic, but it is impossible to stop using them. Considering the variety of molecular systems in which they can be present, the multicomponent nature and disorder of the structure of such systems, one of the most effective methods for studying them is NMR spectroscopy. This determines the need to calculate NMR chemical shifts for expected model systems. For elements beyond the third row of the periodic table, corrections for relativistic effects are necessary when calculating NMR parameters. Such corrections may...
Source: Chemphyschem - January 23, 2024 Category: Chemistry Authors: Ilya G Shenderovich Source Type: research
Polymer network comprised of steroidal rotors as promising storage material
Chemphyschem. 2024 Jan 23:e202300793. doi: 10.1002/cphc.202300793. Online ahead of print.ABSTRACTIn this paper, we report a new generation of polymeric networks as potential functional material based on changes in molecular dynamics in the solid state. The material is obtained by free radical polymerization of a diacrylate derivative bearing a steroid (stator) and a 1,4-diethynyl-phenylene-d4 fragment (rotator). Polymer research using the PALS technique complements the knowledge about nanostructural changes occurring in the system in the temperature range -115°C - +190°C. It indicates the presence of two types of free na...
Source: Chemphyschem - January 23, 2024 Category: Chemistry Authors: Joanna Wysocka Marta Malinowska Tomasz Pawlak Bo żena Zgardzińska Karolina H Markiewicz Pawe ł Misiak Agnieszka Z Wilczewska Marek Potrzebowski Rosa Santillan Edwin Fl órez-López Norberto Farf án Izabella Jastrzebska Source Type: research
The σ+π dual aromaticity of typical bi-tetrazole ring molecule TKX-50
Chemphyschem. 2024 Jan 23:e202400005. doi: 10.1002/cphc.202400005. Online ahead of print.ABSTRACTTwo complexes of dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) were employed to evaluate the aromaticity of their tetrazole rings via deep analysis such as the electronic structure, the ZZ component of the natural chemical shielding tensor (NICSZZ ) and component orbitals, localized orbital locator purely contributed by σ-orbitals (LOL-σ) and localized orbital locator purely contributed by π-orbitals (LOL-π), the anisotropy of the induced current density (AICD) and the ZZ component of iso-chemical shielding sur...
Source: Chemphyschem - January 23, 2024 Category: Chemistry Authors: Chunhai Yang Huilong Dong Xue Li Ning Zhou Yi Liu Junxun Jin Yinjun Wang Source Type: research
Electron interaction with DNA constituents in aqueous phase
In this study we have investigated the interactions of electrons with the DNA constituents in their aqueous phase in order to obtain the quantities useful for DNA damage assessment. We have computed the inelastic mean free path (IMFP), mass stopping power (MSP) and absorbed dose (D) for the DNA constituents (Adenine, Cytosine, Guanine, Thymine and Uracil) in the aqueous medium from ionisation threshold to 5000 eV. We have modified complex optical potential formalism to include band gap of the systems to calculate inelastic cross sections which are used to estimate these entities. This is the maiden attempt to report these ...
Source: Chemphyschem - January 23, 2024 Category: Chemistry Authors: Smruti Parikh Chetan Limbachiya Source Type: research
Selective CO2 Photoreduction Enabled by Water-stable Cu-based Metal-organic Framework Nanoribbons
Chemphyschem. 2024 Jan 9:e202300368. doi: 10.1002/cphc.202300368. Online ahead of print.ABSTRACTThe goal of photocatalytic CO2 reduction system is to achieve near 100% selectivity for the desirable product with reasonably high yield and stability. Here, two-dimensional metal-organic frameworks are constructed with abundant and uniform monometallic active sites, aiming to be an emerged platform for efficient and selective CO2 reduction. As an example, water-stable Cu-based metal-organic framework nanoribbons with coordinatively unsaturated single CuII sites are first fabricated, evidenced by X-ray diffraction patterns and X...
Source: Chemphyschem - January 9, 2024 Category: Chemistry Authors: Yuan Zhao Runhua Chen Jingchen Luo Juncheng Zhu Yang Wu Panzhe Qiao Wensheng Yan Yang Pan Junfa Zhu Xiaolong Zu Yongfu Sun Source Type: research
An Atomic-Level Perspective on the interactions between Organic Pollutants and PET particles: A Comprehensive Computational and DFT Investigation
Chemphyschem. 2024 Jan 9:e202300854. doi: 10.1002/cphc.202300854. Online ahead of print.ABSTRACTMicroplastics (MPs) have recently attracted a lot of attention worldwide due to their abundance and potentially harmful effects on the environment and on human health. One of the factors of concern is their ability to adsorb and disperse other harmful organic pollutants in the environment. To properly assess the adsorption capacity of MP for organic pollutants in different environments, it is pivotal to understand the mechanisms of their interactions in detail at the atomic level. In this work, we studied interactions between po...
Source: Chemphyschem - January 9, 2024 Category: Chemistry Authors: Anamarija Pulitika Panagiotis Karamanis Marin Kova čić Ana Lon čarić Božić Hrvoje Ku šić Source Type: research
Efficient Nitrogen Reduction on Weyl Antiferromagnet Mn3Sn
In this study, we demonstrate that the perfect Mn3Sn (001) surface is favorable for N2 reduction with a low onset potential. According to a theoretical criterion, the catalytic performance of the (001) surface of Mn3Sn is higher than that of the (001) surfaces of the homologues Cr3Sn and Mo3Sn. The construction and catalytic performance of other types of Mn3Sn surfaces are also investigated. Our findings highlight the feasibility of applying topological Weyl semimetals as electrocatalysts for N2 reduction.PMID:38190838 | DOI:10.1002/cphc.202300451 (Source: Chemphyschem)
Source: Chemphyschem - January 8, 2024 Category: Chemistry Authors: Xi Chen Zheng-Zhe Lin Source Type: research
Plasmon induced hot carrier distribution in Ag$_{20}$-CO composite
Chemphyschem. 2024 Jan 7:e202300602. doi: 10.1002/cphc.202300602. Online ahead of print.ABSTRACTThe interaction between plasmons and the molecules leads to the transfer of plasmon-induced hot carriers, presenting innovative opportunities for controlling chemical reactions on sub-femtosecond timescales. Through real-time time-dependent density functional theory simulations, we have investigated the enhancement of the electric field due to plasmon excitation and the subsequent generation and transfer of plasmon-induced hot carriers in a linear atomic chain of Ag$_{20}$ and an Ag$_{20}$-CO composite system. By applying a Gaus...
Source: Chemphyschem - January 7, 2024 Category: Chemistry Authors: Junais Mokkath Source Type: research
Plasmon induced hot carrier distribution in Ag$_{20}$-CO composite
Chemphyschem. 2024 Jan 7:e202300602. doi: 10.1002/cphc.202300602. Online ahead of print.ABSTRACTThe interaction between plasmons and the molecules leads to the transfer of plasmon-induced hot carriers, presenting innovative opportunities for controlling chemical reactions on sub-femtosecond timescales. Through real-time time-dependent density functional theory simulations, we have investigated the enhancement of the electric field due to plasmon excitation and the subsequent generation and transfer of plasmon-induced hot carriers in a linear atomic chain of Ag$_{20}$ and an Ag$_{20}$-CO composite system. By applying a Gaus...
Source: Chemphyschem - January 7, 2024 Category: Chemistry Authors: Junais Mokkath Source Type: research
Selecting non-metal doped FeS2 as efficient sulfur cathode host for enhanced Li-S redox chemistry
Chemphyschem. 2024 Jan 6:e202300693. doi: 10.1002/cphc.202300693. Online ahead of print.ABSTRACTLithium-sulfur batteries (LSBs) are considered as the development direction of the new generation energy storage system due to their high energy density and low cost. The slow redox kinetics of sulfur and the shuttle effect of lithium polysulfide (LiPS) are considered to be the main obstacles to the practical application of LSBs. Transition-metal sulfide as the cathode host can improve the Li-S redox chemistry. However, there has been no investigation of the application of FeS2 host in Li-S redox chemistry. Applying the first-pr...
Source: Chemphyschem - January 6, 2024 Category: Chemistry Authors: Cheng-Dong Wei Hong-Tao Xue Zhi-Jun Zhang Fen-Ning Zhao Fuling Tang Source Type: research
Selecting non-metal doped FeS2 as efficient sulfur cathode host for enhanced Li-S redox chemistry
Chemphyschem. 2024 Jan 6:e202300693. doi: 10.1002/cphc.202300693. Online ahead of print.ABSTRACTLithium-sulfur batteries (LSBs) are considered as the development direction of the new generation energy storage system due to their high energy density and low cost. The slow redox kinetics of sulfur and the shuttle effect of lithium polysulfide (LiPS) are considered to be the main obstacles to the practical application of LSBs. Transition-metal sulfide as the cathode host can improve the Li-S redox chemistry. However, there has been no investigation of the application of FeS2 host in Li-S redox chemistry. Applying the first-pr...
Source: Chemphyschem - January 6, 2024 Category: Chemistry Authors: Cheng-Dong Wei Hong-Tao Xue Zhi-Jun Zhang Fen-Ning Zhao Fuling Tang Source Type: research
