Characterizing the Behavior of Water Interacting With a Nano-Pore Material: A Structural Investigation in Native Environment Using Magnetic Resonance Approaches
In this study, a combined MRI and MAS NMR method was used to study a nanoporous silica glass to acquire information about its structural framework and interactions with confined water. Specifically, MRI was used for a quantitative analysis of water extent. While MAS NMR techniques provided structural information of silicate materials, including interactive surface area and framework packing. Analysis of water spin-spin relaxation times (T2) suggested differences in water confinement within the characterized framework. Subsequent unsuccessful delivery of paramagnetic molecule into the pores enabled a quantitative assessment...
Source: Chemphyschem - May 6, 2024 Category: Chemistry Authors: Kai Ye Sze Yuet Chin Bhargy Sharma Yupeng Lu Nicole Lin Xi Kai Xue Source Type: research
The chemical bond at the bottom of the Periodic Table: the case of the heavy astatine and the super-heavy tennessine
Chemphyschem. 2024 May 6:e202400310. doi: 10.1002/cphc.202400310. Online ahead of print.ABSTRACTIn this work, we study the chemical bond in molecules containing heavy and super-heavy elements according to the current state-of-the-art bonding models. An Energy Decomposition Analysis in combination with Natural Orbital for Chemical Valence (EDA-NOCV) within the relativistic four-component Dirac-Kohn-Sham (DKS) framework is employed, which allows to successfully include the spin-orbit coupling (SOC) effects on the chemical bond description.Simple halogen-bonded adducts ClXL (X=At, Ts; L= NH3, Br-, H2O, CO) of astatine and ten...
Source: Chemphyschem - May 6, 2024 Category: Chemistry Authors: Giulia Gamboni Leonardo Belpassi Paola Belanzoni Source Type: research
Direct Work Function Measurement Using In-situ APXPS and Its Application on Copper Oxidation Process
Chemphyschem. 2024 May 6:e202300838. doi: 10.1002/cphc.202300838. Online ahead of print.ABSTRACTThe work function (WF) measurement plays a critical role in engineering energy materials and energy devices. However, the ultra-high vacuum (UHV) environments of photoemission method limit the practical application for absolute work function measurements of materials, especially under complex working conditions. To understand the energy level of materials under complex chemical environments, the in-situ measurements of work function is necessary in complex metal/semiconductor system for various application. In this paper, we des...
Source: Chemphyschem - May 6, 2024 Category: Chemistry Authors: Hui Zhang Xiaobao Li Yong Han Zhi Liu Source Type: research
Understanding the Mechanochemistry of Mechano-Radicals in Self-Growth Materials by Single-Molecule Force Spectroscopy
In this study, we investigated the mechanical strength of three azo compounds using single-molecule force spectroscopy. Our results revealed that these compounds exhibit rupture forces ranging from ~500 to 1000 pN, at a loading rate of 3×104 pN s-1. Importantly, these mechanophores demonstrate distinct kinetic properties. Their unique mechanical attributes enable azo bond scission and free radical generation before causing major polymer backbone damage of entire material during polymer network deformation. This fundamental understanding of mechanophores holds significant promise for the development of self-growth material...
Source: Chemphyschem - May 5, 2024 Category: Chemistry Authors: Jing Liu Jiahui Yang Bin Xue Yi Cao Wei Cheng Yiran Li Source Type: research
Impact of the Acetyl Group on Cysteine: A Study of N-Acetyl-Cysteine through Rotational Spectroscopy
Chemphyschem. 2024 May 4:e202400191. doi: 10.1002/cphc.202400191. Online ahead of print.ABSTRACTHerein, we report a spectroscopic study of N-acetyl-L-cysteine, an important antioxidant drug, using Fourier-transform microwave techniques and in isolated conditions. Two conformers are observed, where most stable structure adopts a cis disposition, and the second conformer has a lower abundance and adopts a trans disposition. The rotational constants and the barriers to methyl internal rotation are determined for each conformer, allowing a precise conformation identification. The results show that the cis form adopts an identi...
Source: Chemphyschem - May 4, 2024 Category: Chemistry Authors: Sergio Mato Sof ía Municio Jos é Luis Alonso Elena Rita Alonso Iker Leon Source Type: research
Editorial - "Special Collection: 30 Years of PIP" - Physicochemistry of Interfacial Phenomena
Chemphyschem. 2024 May 3:e202400181. doi: 10.1002/cphc.202400181. Online ahead of print.ABSTRACT2023 marked the 30th anniversary of the Section of Physicochemistry of Interfacial Phenomena (PIP) of the Polish Chemical Society (PCS). It was established in 1993 on the initiative of members of the Lublin Branch of PCS. On May 18 the same year, the Chairman of the Branch, Prof. Roman Leboda asked the President of the Management Board of PCS to register a new section, called Physical Chemistry of Surface Phenomena. Prof. Władysław Rudziński was elected for the chairman of the Section, who is a world-renowned specialist in th...
Source: Chemphyschem - May 3, 2024 Category: Chemistry Authors: Ma łgorzata Wiśniewska Piotr Nowicki Source Type: research
Thiocarbonyl-Bridged N-Heterotriangulenes for Energy Efficient Triplet Photosensitization: A Theoretical Perspective
Chemphyschem. 2024 May 3:e202400371. doi: 10.1002/cphc.202400371. Online ahead of print.ABSTRACTRigid metal-free organic molecules are of high demand for various triplet harvesting applications. Inefficient intersystem crossing (ISC) due to large singlet-triplet gap ([[EQUATION]]) and small spin-orbit coupling (SOC) between lowest excited singlet and triplet in these molecules often limits their efficiency. We computationally investigate excited-state electronic structures, fluorescence and ISC rates in several thiiocarbonyl-bridged N-heterotriangulene ([[EQUATION]]S-HTG) with systematically increased S-content ([[EQUATION...
Source: Chemphyschem - May 3, 2024 Category: Chemistry Authors: Arun K Manna Source Type: research
Quantum dynamics of O(3P) + HBr → OH + Br reaction: integral cross sections and rate constants and their initial state dependence
Chemphyschem. 2024 May 3:e202400369. doi: 10.1002/cphc.202400369. Online ahead of print.ABSTRACTThe integral cross sections (ICSs) and rate constants (RCs) for the title reaction are calculated by means of accurate quantum wave packet method employing the recent ab initio potential energy surface developed by Peterson and co-workers. Hundreds of partial wave contributions (up to J=150) are calculated explicitly taking Coriolis coupling into account. The ICSs are found to increase monotonically with energy and their energy dependences are smooth except in the energy range below the potential energy barrier, where several re...
Source: Chemphyschem - May 3, 2024 Category: Chemistry Authors: Shi Ying Lin Source Type: research
Editorial - "Special Collection: 30 Years of PIP" - Physicochemistry of Interfacial Phenomena
Chemphyschem. 2024 May 3:e202400181. doi: 10.1002/cphc.202400181. Online ahead of print.ABSTRACT2023 marked the 30th anniversary of the Section of Physicochemistry of Interfacial Phenomena (PIP) of the Polish Chemical Society (PCS). It was established in 1993 on the initiative of members of the Lublin Branch of PCS. On May 18 the same year, the Chairman of the Branch, Prof. Roman Leboda asked the President of the Management Board of PCS to register a new section, called Physical Chemistry of Surface Phenomena. Prof. Władysław Rudziński was elected for the chairman of the Section, who is a world-renowned specialist in th...
Source: Chemphyschem - May 3, 2024 Category: Chemistry Authors: Ma łgorzata Wiśniewska Piotr Nowicki Source Type: research
Thiocarbonyl-Bridged N-Heterotriangulenes for Energy Efficient Triplet Photosensitization: A Theoretical Perspective
Chemphyschem. 2024 May 3:e202400371. doi: 10.1002/cphc.202400371. Online ahead of print.ABSTRACTRigid metal-free organic molecules are of high demand for various triplet harvesting applications. Inefficient intersystem crossing (ISC) due to large singlet-triplet gap ([[EQUATION]]) and small spin-orbit coupling (SOC) between lowest excited singlet and triplet in these molecules often limits their efficiency. We computationally investigate excited-state electronic structures, fluorescence and ISC rates in several thiiocarbonyl-bridged N-heterotriangulene ([[EQUATION]]S-HTG) with systematically increased S-content ([[EQUATION...
Source: Chemphyschem - May 3, 2024 Category: Chemistry Authors: Arun K Manna Source Type: research
Quantum dynamics of O(3P) + HBr → OH + Br reaction: integral cross sections and rate constants and their initial state dependence
Chemphyschem. 2024 May 3:e202400369. doi: 10.1002/cphc.202400369. Online ahead of print.ABSTRACTThe integral cross sections (ICSs) and rate constants (RCs) for the title reaction are calculated by means of accurate quantum wave packet method employing the recent ab initio potential energy surface developed by Peterson and co-workers. Hundreds of partial wave contributions (up to J=150) are calculated explicitly taking Coriolis coupling into account. The ICSs are found to increase monotonically with energy and their energy dependences are smooth except in the energy range below the potential energy barrier, where several re...
Source: Chemphyschem - May 3, 2024 Category: Chemistry Authors: Shi Ying Lin Source Type: research
Controlling Chirogenic Effects in Porphyrin Based Supramolecular Systems: Theoretical Analysis Versus Experimental Observations
Chemphyschem. 2024 May 1:e202400104. doi: 10.1002/cphc.202400104. Online ahead of print.ABSTRACTElectronic circular dichroism (ECD) spectroscopy is a widely employed method for studying chiral analysis, requiring the presence of a chromophore close to a chiral centre. Porphyrinoids are found to be one of the best chromophoric systems serving for this purpose and enabling the application of ECD spectroscopy for chirality determination across diverse classes of organic compounds. Consequently, it is crucial to understand the induction mechanisms of ECD in the porphyrin-based complexes. The present study explores systematical...
Source: Chemphyschem - May 2, 2024 Category: Chemistry Authors: Irina Osadchuk Hanna-Eliisa Luts Aleksandra Zahharova Toomas Tamm Victor Borovkov Source Type: research
Fabrication of Ni-Polyaniline/Graphene Oxide Composite Electrode with High Capacitance and Water Splitting Activity
This study underscores the premising potential for the real-world device's application of the versatile Ni-PANI@GO composite electrode.PMID:38695276 | DOI:10.1002/cphc.202300795 (Source: Chemphyschem)
Source: Chemphyschem - May 2, 2024 Category: Chemistry Authors: Tatiana Myasoedova Olga Nedoedkova Rajathsing Kalusulingam Yury Popov Alexey Mikheykin Alexey Konstantinov Li Zhengyou Tatiana Mikhailova Valentina Shmatko Galina Yalovega Source Type: research
Interfacial Mass Diagnostics: Quantitative Perspective on Construction and Mechanism Understanding of Dye-Sensitized, Perovskite and Quantum Dots Solar Cells
Chemphyschem. 2024 May 2:e202400290. doi: 10.1002/cphc.202400290. Online ahead of print.ABSTRACTDye-sensitized solar cells (DSSCs), quantum dot-sensitized solar cells (QDSSCs) and perovskite solar cells (PSCs) have attracted wide attention. DSSCs, QDSSCs and PSCs can be prepared by liquid phase or solid phase, which causes a certain range of interface micro-mass changes during preparation. In addition, the photoelectric conversion process occurring inside the device also inevitably causes interface micro-mass changes. Interpretation of these interface micro-mass changes can help to optimize the cell structure, improve the ...
Source: Chemphyschem - May 2, 2024 Category: Chemistry Authors: Weiqing Liu Yiyao Zhang Yan Yang Wenhao Chen Ligang Yuan Zhongpeng Yu Xiang Yu Qiang Wu Source Type: research
Controlling Chirogenic Effects in Porphyrin Based Supramolecular Systems: Theoretical Analysis Versus Experimental Observations
Chemphyschem. 2024 May 1:e202400104. doi: 10.1002/cphc.202400104. Online ahead of print.ABSTRACTElectronic circular dichroism (ECD) spectroscopy is a widely employed method for studying chiral analysis, requiring the presence of a chromophore close to a chiral centre. Porphyrinoids are found to be one of the best chromophoric systems serving for this purpose and enabling the application of ECD spectroscopy for chirality determination across diverse classes of organic compounds. Consequently, it is crucial to understand the induction mechanisms of ECD in the porphyrin-based complexes. The present study explores systematical...
Source: Chemphyschem - May 2, 2024 Category: Chemistry Authors: Irina Osadchuk Hanna-Eliisa Luts Aleksandra Zahharova Toomas Tamm Victor Borovkov Source Type: research
