Computed gyration tensors of knotted chiral and achiral topological stereoisomers of C60 cyclocarbons
Chemphyschem. 2024 Apr 12:e202400277. doi: 10.1002/cphc.202400277. Online ahead of print.ABSTRACTThe electronic origins of the computed optical rotations of the simplest chiral and achiral chemical knots with comparatively simple compositions and large, anticipated magnetoelectric polarizabilities are provided. Linear response theory (LRT) is used to calculate the gyration at 1064 nm of two knotted polyyne chains, topological stereoisomers of cyclo[60]carbon. One isomer is analogous to the trefoil knot with approximate D3 symmetry and the other the figure eight knot with approximate S4 symmetry. The response in each case c...
Source: Chemphyschem - April 12, 2024 Category: Chemistry Authors: Afton Gustafson Sophia Sburlati Bart Kahr Source Type: research
Effect of Aggregation Structure on Capacitive Energy Storage in Conducting Polymer Films
Chemphyschem. 2024 Apr 12:e202400103. doi: 10.1002/cphc.202400103. Online ahead of print.ABSTRACTConducting polymers (CPs), a significant class of electrochemical capacitor electrode materials, exhibit exceptional capacitive energy storage performance in aqueous electrolytes. Current research primarily concentrates on enhancing the electrical conductivity and capacitive performance of CPs via molecular design and structural control. However, the absence of a comprehensive understanding of the impact of molecular chain spatial order on ion/electron transport and capacitive performance impedes the development and optimizatio...
Source: Chemphyschem - April 12, 2024 Category: Chemistry Authors: Na Li Yeye Wang Wendi Zhao Zhihong Chen Peipei Liu Weiqiang Zhou Fengxing Jiang Congcong Liu Jingkun Xu Source Type: research
Computed gyration tensors of knotted chiral and achiral topological stereoisomers of C60 cyclocarbons
Chemphyschem. 2024 Apr 12:e202400277. doi: 10.1002/cphc.202400277. Online ahead of print.ABSTRACTThe electronic origins of the computed optical rotations of the simplest chiral and achiral chemical knots with comparatively simple compositions and large, anticipated magnetoelectric polarizabilities are provided. Linear response theory (LRT) is used to calculate the gyration at 1064 nm of two knotted polyyne chains, topological stereoisomers of cyclo[60]carbon. One isomer is analogous to the trefoil knot with approximate D3 symmetry and the other the figure eight knot with approximate S4 symmetry. The response in each case c...
Source: Chemphyschem - April 12, 2024 Category: Chemistry Authors: Afton Gustafson Sophia Sburlati Bart Kahr Source Type: research
Effect of Aggregation Structure on Capacitive Energy Storage in Conducting Polymer Films
Chemphyschem. 2024 Apr 12:e202400103. doi: 10.1002/cphc.202400103. Online ahead of print.ABSTRACTConducting polymers (CPs), a significant class of electrochemical capacitor electrode materials, exhibit exceptional capacitive energy storage performance in aqueous electrolytes. Current research primarily concentrates on enhancing the electrical conductivity and capacitive performance of CPs via molecular design and structural control. However, the absence of a comprehensive understanding of the impact of molecular chain spatial order on ion/electron transport and capacitive performance impedes the development and optimizatio...
Source: Chemphyschem - April 12, 2024 Category: Chemistry Authors: Na Li Yeye Wang Wendi Zhao Zhihong Chen Peipei Liu Weiqiang Zhou Fengxing Jiang Congcong Liu Jingkun Xu Source Type: research
Reaction mechanism catalyzed by the dissimilatory sulfite reductase. The role of the siroheme-[4FeS4] cofactor
In this study we use a large cluster model containing siroheme-[4Fe4S] cofactor and protein residues involved in the direct interactions with the substrate, to get insight into the most feasible reaction mechanism and to understand the role of each considered active site component. In combination with earlier studies reported in the literature, our results lead to several interesting insights. One of the most important conclusions is that the reaction mechanism consists of three steps of two-electron reduction of sulfur and the probable role of the siroheme-[4Fe4S] cofactor is to ensure the delivery of packages of two elec...
Source: Chemphyschem - April 11, 2024 Category: Chemistry Authors: Anna W ójcik-Augustyn A Johannes Johansson Tomasz Borowski Source Type: research
Reaction mechanism catalyzed by the dissimilatory sulfite reductase. The role of the siroheme-[4FeS4] cofactor
In this study we use a large cluster model containing siroheme-[4Fe4S] cofactor and protein residues involved in the direct interactions with the substrate, to get insight into the most feasible reaction mechanism and to understand the role of each considered active site component. In combination with earlier studies reported in the literature, our results lead to several interesting insights. One of the most important conclusions is that the reaction mechanism consists of three steps of two-electron reduction of sulfur and the probable role of the siroheme-[4Fe4S] cofactor is to ensure the delivery of packages of two elec...
Source: Chemphyschem - April 11, 2024 Category: Chemistry Authors: Anna W ójcik-Augustyn A Johannes Johansson Tomasz Borowski Source Type: research
Transient Study of Photoluminescence in Nanowaveguides Doped with Quantum Emitters and Metallic Nanoparticles
Chemphyschem. 2024 Apr 10:e202300802. doi: 10.1002/cphc.202300802. Online ahead of print.ABSTRACTTransient Study of Photoluminescence in Nanowaveguides Doped with Quantum Emitters and Metallic Nanoparticles.PMID:38598009 | DOI:10.1002/cphc.202300802 (Source: Chemphyschem)
Source: Chemphyschem - April 10, 2024 Category: Chemistry Authors: Grant Brassem Mahi Singh Sergey Yastrebov Source Type: research
Transient Study of Photoluminescence in Nanowaveguides Doped with Quantum Emitters and Metallic Nanoparticles
Chemphyschem. 2024 Apr 10:e202300802. doi: 10.1002/cphc.202300802. Online ahead of print.ABSTRACTTransient Study of Photoluminescence in Nanowaveguides Doped with Quantum Emitters and Metallic Nanoparticles.PMID:38598009 | DOI:10.1002/cphc.202300802 (Source: Chemphyschem)
Source: Chemphyschem - April 10, 2024 Category: Chemistry Authors: Grant Brassem Mahi Singh Sergey Yastrebov Source Type: research
Blue- and Red-Shifting C-H ×××O Hydrogen Bonds of Cyclic Ethers with Haloforms: Effect of Ring-Size and Consistency with Bent's Rule
Chemphyschem. 2024 Apr 8:e202400263. doi: 10.1002/cphc.202400263. Online ahead of print.ABSTRACTA DFT-based computational study is carried out to delve into the interplay between hyperconjugation and rehybridization effects underlying the formation of blue- or red-shifting H-bonds (HBs) in 1:1 complexes of cyclic ethers (HB acceptor) of varying ring-size with haloforms, CHF3 and CHCl3 (HB donor). The calculations reveal that with decreasing angular strain (increasing ring-size) of the cyclic ethers, the extent of blue-shift increases for 1:1 complexes with CHF3, while a reverse sequence is observed with CHCl3, eventually l...
Source: Chemphyschem - April 9, 2024 Category: Chemistry Authors: Bijan K Paul Source Type: research
Photoionization and dissociative photoionization of acetaldehyde in the 10.0-13.7 eV range by synchrotron photoelectron photoion coincidence spectroscopy
Chemphyschem. 2024 Apr 9:e202400208. doi: 10.1002/cphc.202400208. Online ahead of print.ABSTRACTPhotoionization and dissociative photoionization of acetaldehyde (CH3CHO) in the 10.0‒13.7 eV energy range are studied by using synchrotron radiation double imaging photoelectron photoion coincidence spectroscopy (i2PEPICO). The X2A' and A2A" electronic states of CH3CHO+ as well as the Franck-Condon gap region between these two states have been populated with several vibrational sequences and assigned in the high-resolution slow photoelectron spectrum (SPES). The adiabatic ionization energies (AIEs) of the X2A' and A2A" states...
Source: Chemphyschem - April 9, 2024 Category: Chemistry Authors: Xiangkun Wu Cuihong Zhang Xuejun Gu Christa Fittschen Jean-Christophe Loison Madhusree Roy Chowdhury Gustavo A Garcia Laurent Nahon Xiaofeng Tang Source Type: research
Enhanced Electrochemical Performance in Supercapacitors through Cu-Cy Based Metal-Organic Framework Electrodes
This study presents the synthesis of Cu-Cy as a thin film on stainless steel grids and directly on nickel foam, followed by extensive characterization to confirm phase purity and investigate structural details. SCXRD and PXRD analyses affirmed the material's synthesis and crystalline purity, while FTIR provided chemical bond insights. TGA assessed thermal stability, revealing robustness suitable for electrochemical applications. Electrochemical testing via cyclic voltammetry showed that nickel foam-supported Cu-Cy electrodes, without binders, achieved a remarkable specific capacity of 1210.89 F/g at 5mV/s. In contrast, the...
Source: Chemphyschem - April 8, 2024 Category: Chemistry Authors: Najmeddine Ferhi Mohamed Essalhi Ramzi Zarrougui Source Type: research
Enhanced Electrochemical Performance in Supercapacitors through Cu-Cy Based Metal-Organic Framework Electrodes
This study presents the synthesis of Cu-Cy as a thin film on stainless steel grids and directly on nickel foam, followed by extensive characterization to confirm phase purity and investigate structural details. SCXRD and PXRD analyses affirmed the material's synthesis and crystalline purity, while FTIR provided chemical bond insights. TGA assessed thermal stability, revealing robustness suitable for electrochemical applications. Electrochemical testing via cyclic voltammetry showed that nickel foam-supported Cu-Cy electrodes, without binders, achieved a remarkable specific capacity of 1210.89 F/g at 5mV/s. In contrast, the...
Source: Chemphyschem - April 8, 2024 Category: Chemistry Authors: Najmeddine Ferhi Mohamed Essalhi Ramzi Zarrougui Source Type: research
Hydrogen Peroxide-Induced Overoxidation of Fe-N-C Catalysts: Implications for ORR Activity
Chemphyschem. 2024 Apr 7:e202400199. doi: 10.1002/cphc.202400199. Online ahead of print.ABSTRACTFe-N-C (iron-nitrogen-carbon) electrocatalysts have emerged as promising alternatives to precious metals for the oxygen reduction reaction (ORR), but they remain insufficiently stable for widespread adoption in fuel cell technologies. One plausible mechanism to explain this lack of stability, and the associated catalyst degradation, is oxidative attack on the catalyst surface by hydrogen peroxide, a non-selective byproduct of the ORR. In this work, we perform a detailed analysis of this degradation mechanism, using a combination...
Source: Chemphyschem - April 7, 2024 Category: Chemistry Authors: Ankita R Morankar Plamen B Atanassov Jeffrey Greeley Source Type: research
Metal organic frameworks as polysulfide reaction modulators for lithium sulfur batteries: advances and perspectives
Chemphyschem. 2024 Apr 5:e202400239. doi: 10.1002/cphc.202400239. Online ahead of print.ABSTRACTCurrently, lithium sulfur (Li-S) battery with high theoretical energy density has attracted great research interest. However, the diffusion and loss process of intermediate lithium polysulfide during charge-discharge hindered the application of the Li-S batteryin modern life. To overcome this issue, metal organic frameworks (MOFs) and their composites have been regarded as effective additions to restrain the LiPS diffusion process for Li-S battery. Benefiting from the unique structure with rich active sites to adsorb LiPS and ac...
Source: Chemphyschem - April 5, 2024 Category: Chemistry Authors: Xuliang Fan You Zhang Ruosi Peng Zheng Liang Xunfu Zhou Xiaonan Luo Rong Chen Ping Li Dingshan Yu Source Type: research
Metal organic frameworks as polysulfide reaction modulators for lithium sulfur batteries: advances and perspectives
Chemphyschem. 2024 Apr 5:e202400239. doi: 10.1002/cphc.202400239. Online ahead of print.ABSTRACTCurrently, lithium sulfur (Li-S) battery with high theoretical energy density has attracted great research interest. However, the diffusion and loss process of intermediate lithium polysulfide during charge-discharge hindered the application of the Li-S batteryin modern life. To overcome this issue, metal organic frameworks (MOFs) and their composites have been regarded as effective additions to restrain the LiPS diffusion process for Li-S battery. Benefiting from the unique structure with rich active sites to adsorb LiPS and ac...
Source: Chemphyschem - April 5, 2024 Category: Chemistry Authors: Xuliang Fan You Zhang Ruosi Peng Zheng Liang Xunfu Zhou Xiaonan Luo Rong Chen Ping Li Dingshan Yu Source Type: research
