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Theoretical study on reaction kinetics of CH3NO and H/CH3 radicals
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-01 DOI: 10.1016/j.cplett.2025.141988
Junhui Yang , Chong Li , Jida Zhang , Sheng Li , Rongfeng Sun , Yanlei Shang
{"title":"Theoretical study on reaction kinetics of CH3NO and H/CH3 radicals","authors":"Junhui Yang ,&nbsp;Chong Li ,&nbsp;Jida Zhang ,&nbsp;Sheng Li ,&nbsp;Rongfeng Sun ,&nbsp;Yanlei Shang","doi":"10.1016/j.cplett.2025.141988","DOIUrl":"10.1016/j.cplett.2025.141988","url":null,"abstract":"<div><div>Current work presents a theoretical investigation on the reaction kinetics of CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>NO and H/CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> radicals. The potential energy surfaces are determined at the DLPNO-CCSD(T)/CBS(T-Q)//M08-HX/ma-TZVP level of theory. The advanced MS-CVT/SCT method is used to compute the rate constants of important channels, while the pressure effect on the effective rate constants is also explored using the RRKM/ME method. Kinetic calculations suggest that the radical addition to the N atom is nearly exclusive and dominates the reactions CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>NO + H/CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. Besides the major bimolecular products CH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and HNO, more attention should be paid to the combustion chemistry subset of stable adduct intermediates.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 141988"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529752","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational investigation about photo-induced hydrogen bonding interactions and excited state double proton transfer behaviors for alkali substituted BPOH compounds
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-01 DOI: 10.1016/j.cplett.2025.142021
Zibo Shen , Chang Liu , Yuanyuan Zhou , Jinfeng Zhao , Jiahe Chen
{"title":"Computational investigation about photo-induced hydrogen bonding interactions and excited state double proton transfer behaviors for alkali substituted BPOH compounds","authors":"Zibo Shen ,&nbsp;Chang Liu ,&nbsp;Yuanyuan Zhou ,&nbsp;Jinfeng Zhao ,&nbsp;Jiahe Chen","doi":"10.1016/j.cplett.2025.142021","DOIUrl":"10.1016/j.cplett.2025.142021","url":null,"abstract":"<div><div>In the present work, given the significant influence of substituents on molecular characteristics, we focus on investigating the excited state dynamics of 2,2′-bipyridyl-3,3′-diol-5,5′-dicarboxylic acid (BPOH-COOH) derivatives. All theoretical calculations are primarily carried out using DFT and TDDFT methods. In this study, we explicitly prove that the influence of -COOR substituent with different group IA elements on the ESIPT process of BPOH system. Furthermore, we investigate excited-state double proton transfer (ESDPT) process of BPOH via analysis about our constructed S<sub>1</sub>-state potential energy surface (PES) and demonstrate the alkali-regulated stepwise ESDPT mechanism for BPOH system.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142021"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143552028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Global warming potentials of two C9-perfluoroalkenes
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-03-01 DOI: 10.1016/j.cplett.2025.142025
Sheng Qin, Jiangping Wu, Ruipeng Zheng, Xiaobin Du, Qiyan Zhang
{"title":"Global warming potentials of two C9-perfluoroalkenes","authors":"Sheng Qin,&nbsp;Jiangping Wu,&nbsp;Ruipeng Zheng,&nbsp;Xiaobin Du,&nbsp;Qiyan Zhang","doi":"10.1016/j.cplett.2025.142025","DOIUrl":"10.1016/j.cplett.2025.142025","url":null,"abstract":"<div><div>The vapour phase reactions of perfluoro(3-isopropyl-4-methyl-2-pentene) (T2) and perfluoro(2,4-dimethyl-3-ethyl-2-pentene) (T3) with OH were investigated at 272 and 298 K by the relative rate method. The rate constants for the reaction of T2 and T3 with OH were measured to be 8.56 × 10<sup>−15</sup> and 1.19 × 10<sup>−15</sup> cm<sup>3</sup>molecule<sup>- 1</sup>s<sup>- 1</sup> at 298 K, respectively. The atmospheric lifetimes of T2 and T3 were estimated to be 4.7 and 39 years, while their radiative efficiency was determined to be 0.658 and 0.747 Wm<sup>−2</sup> ppb<sup>−1</sup>, respectively. The 100-year global warming potentials of T2 and T3 were estimated to be 430 and 3800, respectively.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142025"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Barbituric acid derivative supramolecular assembly as a matrix for oxygen-sensitive photodriven formation of superoxide and carbon-centered radicals
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-28 DOI: 10.1016/j.cplett.2025.141957
Alexandra A. Timralieva , Natalia A. Chumakova , Alexander V. Fionov , Elizaveta A. Konstantinova , Ruslan B. Zaripov , Maxim A. Demekhin , Maxim E. Radchenko , Alexander S. Novikov , Sergey O. Travin , Alexander I. Kokorin , Ekaterina V. Skorb
{"title":"Barbituric acid derivative supramolecular assembly as a matrix for oxygen-sensitive photodriven formation of superoxide and carbon-centered radicals","authors":"Alexandra A. Timralieva ,&nbsp;Natalia A. Chumakova ,&nbsp;Alexander V. Fionov ,&nbsp;Elizaveta A. Konstantinova ,&nbsp;Ruslan B. Zaripov ,&nbsp;Maxim A. Demekhin ,&nbsp;Maxim E. Radchenko ,&nbsp;Alexander S. Novikov ,&nbsp;Sergey O. Travin ,&nbsp;Alexander I. Kokorin ,&nbsp;Ekaterina V. Skorb","doi":"10.1016/j.cplett.2025.141957","DOIUrl":"10.1016/j.cplett.2025.141957","url":null,"abstract":"<div><div>Supramolecular system of native barbituric acid and its 1,3-dimethyl derivative with melamine was studied using continuous-wave Q-band EPR spectroscopy. For separation of EPR signals, a special mathematical method was developed and applied. One axial symmetry signal and three singlet signals were detected and interpreted as belonging to superoxide radical and C-centered radicals, correspondingly. Radical activity of the system and predominance of specific radical centers were found to depend on compounds ratio, pH and light irradiation as well as samples storage time and oxygen presence. Quantum chemical calculations were performed to propose the localization of C-centered radicals in both supramolecular systems.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 141957"},"PeriodicalIF":2.8,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploration of the catalytic potential of platinum‑antimony (Pt-Sb) bimetallic catalyst for hydrogen evolution reaction: Insights gained from density functional theory
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-27 DOI: 10.1016/j.cplett.2025.142002
Manxi Leng , Pengyan Xue , Xin Chen
{"title":"Exploration of the catalytic potential of platinum‑antimony (Pt-Sb) bimetallic catalyst for hydrogen evolution reaction: Insights gained from density functional theory","authors":"Manxi Leng ,&nbsp;Pengyan Xue ,&nbsp;Xin Chen","doi":"10.1016/j.cplett.2025.142002","DOIUrl":"10.1016/j.cplett.2025.142002","url":null,"abstract":"<div><div>The hydrogen evolution reaction (HER) is endurable approach to deriving hydrogen from water. Inspired by the synergistic effect of alloy, the density functional theory is applied to investigate the HER activity on Pt-Sb alloy. Based on our calculations, the surface energy values of all surfaces are lower than that of Pt(111), indicating their stability. The Gibbs free energy of *H of PtSb(012) and PtSb<sub>2</sub>(110) is −0.01 and −0.03 eV, exhibiting excellent performance. The water dissociation barrier of PtSb<sub>2</sub>(111) is 0.79 eV, which is superior to Pt(111) with 1.22 eV. Our work hopes to provide information for HER binary alloy catalyst.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 142002"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143549468","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Peroxynitric acid decreases β-sheet and cytotoxicity of insulin amyloid
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-27 DOI: 10.1016/j.cplett.2025.142001
Yuito Murakami , Takahiro Watanabe , Satoshi Ikawa , Katsuhisa Kitano , Tamotsu Zako
{"title":"Peroxynitric acid decreases β-sheet and cytotoxicity of insulin amyloid","authors":"Yuito Murakami ,&nbsp;Takahiro Watanabe ,&nbsp;Satoshi Ikawa ,&nbsp;Katsuhisa Kitano ,&nbsp;Tamotsu Zako","doi":"10.1016/j.cplett.2025.142001","DOIUrl":"10.1016/j.cplett.2025.142001","url":null,"abstract":"<div><div>Peroxynitric acid (PNA), a reactive nitrogen species, has attracted attention in the life science fields due to its unique properties such as bactericidal activity and safety. Herein, we demonstrated for the first time that PNA reduced β-sheet of insulin amyloids without changing their fibrillar morphology, and reduced their toxicity. It was also reported firstly that dark-field microscope can be used to observe amyloids. This finding may provide a chemical and physical basis to the development of new treatments using PNA for amyloid-related diseases.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142001"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578808","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical study on a PET-inhibiting fluorescent probe for Hg2+ cation: A TDDFT approach
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-27 DOI: 10.1016/j.cplett.2025.141986
Yijun Zhou , Linxue Zheng , Peng Wang , Guangyue Li
{"title":"Theoretical study on a PET-inhibiting fluorescent probe for Hg2+ cation: A TDDFT approach","authors":"Yijun Zhou ,&nbsp;Linxue Zheng ,&nbsp;Peng Wang ,&nbsp;Guangyue Li","doi":"10.1016/j.cplett.2025.141986","DOIUrl":"10.1016/j.cplett.2025.141986","url":null,"abstract":"<div><div>This work presents a comprehensive theoretical investigation into the fluorescence sensing mechanism of a reported fluorescent probe for the detection of Hg<sup>2+</sup> cations (SAA, 2023, 291, 122,379). Utilizing TDDFT calculations, we elucidate the excited-state structures that underpin the probe's high selectivity and sensitivity towards Hg<sup>2+</sup>. The electronic transitions are analyzed through frontier molecular orbital theory. The fluorescence intensity enhancement is attributed to the inhibition of PET in the presence of Hg<sup>2+</sup>, leading to a local-excited state that facilitates fluorescence emission. The probe's selectivity is conformed to be due to polarization of Hg<sup>2+</sup> and high binding energies.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 141986"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular simulation of polyacrylamide types on flocculation performance in oily wastewater
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-27 DOI: 10.1016/j.cplett.2025.142023
Qiushi Wang , Wenyuan Wang , Kejia Zhang , Zhen Wang , Kai Su
{"title":"Molecular simulation of polyacrylamide types on flocculation performance in oily wastewater","authors":"Qiushi Wang ,&nbsp;Wenyuan Wang ,&nbsp;Kejia Zhang ,&nbsp;Zhen Wang ,&nbsp;Kai Su","doi":"10.1016/j.cplett.2025.142023","DOIUrl":"10.1016/j.cplett.2025.142023","url":null,"abstract":"<div><div>The severity of the problem of oily sewage has prompted in-depth research on the mechanism of flocculation treatment. Most of the existing simulation studies focus on the interaction of a single type of pollutant, flocculant or solution, and the simulation research on the complex pollution system of oily sewage is still insufficient. In this study, molecular dynamics (MD) simulations and density functional theory (DFT) calculations were used to explore the interaction mechanism between different types of polyacrylamide (PAM) and oil molecules. The results show that AM-DMDAA-BA exhibits the strongest electron transfer ability and the best flocculation performance due to its small energy level difference. 40 °C was determined to be the optimal temperature for the four PAM flocculation treatment of oily wastewater; Due to its positive charge and hydrophobic group, AM-DMDAA-BA has a stronger electrostatic adsorption and hydrophobic effect with oil droplet molecules. The adsorption effect of AM-DMDAA-BA and CPAM on oil droplet molecules was better than that of NPAM and APAM, which could effectively break the agglomeration state between oil droplets and form a stable floc structure. This study provides a theoretical basis and technical support for the flocculation treatment of oily wastewater.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"867 ","pages":"Article 142023"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Tunneling and reflection above the repulsive Coulomb barrier of fullerene dianions
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-27 DOI: 10.1016/j.cplett.2025.142003
Bruno Concina, Christian Bordas
{"title":"Tunneling and reflection above the repulsive Coulomb barrier of fullerene dianions","authors":"Bruno Concina,&nbsp;Christian Bordas","doi":"10.1016/j.cplett.2025.142003","DOIUrl":"10.1016/j.cplett.2025.142003","url":null,"abstract":"<div><div>Isolated fullerene dianions exhibit a repulsive Coulomb barrier towards electron loss. A kinetic energy release distribution of thermionic emission from <span><math><msubsup><mi>C</mi><mn>84</mn><mrow><mn>2</mn><mo>−</mo></mrow></msubsup></math></span> has been measured in a velocity map imaging spectrometer and is compared with a detailed-balance model. A key point is the calculation of the transmission probability through and above the barrier. Previously published, a Wentzel-Kramers-Brillouin (WKB) approach included tunneling but disregarded reflection over the barrier. However, the two processes being at the same fundamental quantum level, reflection must be taken into account. We propose a refined model based on the WKB Kemble formula which includes both.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142003"},"PeriodicalIF":2.8,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Extension of the Lego-brick approach to protonated molecules
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-02-26 DOI: 10.1016/j.cplett.2025.141978
Terri E. Field-Theodore , Silvia Alessandrini , Mattia Melosso , Cristina Puzzarini
{"title":"Extension of the Lego-brick approach to protonated molecules","authors":"Terri E. Field-Theodore ,&nbsp;Silvia Alessandrini ,&nbsp;Mattia Melosso ,&nbsp;Cristina Puzzarini","doi":"10.1016/j.cplett.2025.141978","DOIUrl":"10.1016/j.cplett.2025.141978","url":null,"abstract":"<div><div>We take the opportunity to extend the applicability of the Lego-brick approach (that is, templating molecular systems from small fragments), by applying it to characterize structural properties of protonated molecules. We additionally present a new variant for it (LETSGO): instead of employing semi-experimental equilibrium geometries of fragments in the templating procedure, experimentally available structures are used. By comparison with experiment (rotational constants), we evaluate the performance of Lego-brick and LETSGO models on a significant range of systems. Our results appear to be a promising extension to techniques for generating equilibrium structures of protonated molecules.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 141978"},"PeriodicalIF":2.8,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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