Menglong Liu, Yiyao Liu, Jingyi Xiao, Yi Ren, Xue Gao
{"title":"Ratiometric fluorescence aptasensor based on structure-switching-triggered mimetic enzyme activity for sensitive detection of enrofloxacin","authors":"Menglong Liu, Yiyao Liu, Jingyi Xiao, Yi Ren, Xue Gao","doi":"10.1016/j.cplett.2024.141684","DOIUrl":"10.1016/j.cplett.2024.141684","url":null,"abstract":"<div><div>A structure-switching-triggered aptasensor was constructed based on carbon dots (CDs) to detect enrofloxacin (ENR). CDs-functionalized aptamer and two complementary chains (cDNA1 and cDNA2) modified by hemin monomer were self-assembled as sensor. The peroxidase-mimicking activity of hemin monomer can catalyze the oxidation of o-phenylenediamine to form 2,3-diaminophenazine (oxOPD) with yellow fluorescence. Simultaneously, during to the occurrence of fluorescence resonance energy transfer, the fluorescence of CDs was quenched. The detection linear range of ENR is 0.1–12 ng mL<sup>−1</sup>, and the detection limit is 40.7pg mL<sup>−1</sup>. Furthermore, the aptasensor demonstrated high accuracy and repeatability for the detection of actual aquatic product samples.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141684"},"PeriodicalIF":2.8,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530465","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}
Shuang Ni , Xiao-Ming Song , Guo-Ce An , Tai-Xing Chi , Xin-Xin Li , Xin Zhou , Yi-Zhen Tang , Feng-Yang Bai , Ke Zhang , Zhen Zhao
{"title":"Role of substituent on organosulfate/organosulfonate and amide molecules in the initial stage of atmospheric new particle formation","authors":"Shuang Ni , Xiao-Ming Song , Guo-Ce An , Tai-Xing Chi , Xin-Xin Li , Xin Zhou , Yi-Zhen Tang , Feng-Yang Bai , Ke Zhang , Zhen Zhao","doi":"10.1016/j.cplett.2024.141691","DOIUrl":"10.1016/j.cplett.2024.141691","url":null,"abstract":"<div><div>The role of substituent group in organosulfate/organosulfonate (methanesulfonic acid, methyl hydrogen sulfate and hydroxymethanesulfonic acid) and amides (formamide, acetamide, methylformamidne, and urea) on structure, thermodynamics, intermolecular forces, atmospheric influence and optical properties was studied theoretically. The results show that the substituents can not promote the clustering of rganosulfate/organosulfonate, and can promote the clustering of amides. Additionally, the substituents can improve the optical properties of amide, organosulfate/organosulfonate. Low temperature, high pressure and high altitude contribute to the formation of clusters, and temperature is the dominate factor. Additionally, organic acid promotes the clustering with organosulfate/organosulfonate and amide, and enhances Rayleigh scattering properties, further strengthens the extinction properties of aerosols to affect atmospheric visibility.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141691"},"PeriodicalIF":2.8,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530460","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}
{"title":"Use of deperturbed and generalized second-order vibrational perturbation theories to study vibrational spectra intensity and the role of cubic force constant and total anharmonic matrix contributions to anharmonicity: α-thujone and S-camphor","authors":"Kamal Ziadi","doi":"10.1016/j.cplett.2024.141690","DOIUrl":"10.1016/j.cplett.2024.141690","url":null,"abstract":"<div><div>Herein, we employ deperturbed second-order vibrational perturbation theory (DVPT2) and generalized VPT2 (GVPT2) methodologies to predict and analyze two distinct spectral regions in the infrared, VCD, and Raman spectra of α-thujone and S-camphor. The first spectral region spans from 3200 to 2900 cm<sup>−1</sup>, while the second region extends from 1800 to 500 cm<sup>−1</sup>. We aim to introduce and validate a program for the simultaneous analysis of vibrational spectra intensity in medium-sized molecules using GVPT2 and DVPT2. Furthermore, employing a graphical presentation (heat map) to illustrate the important contribution of cubic force constant and χ-matrix to anharmonicity.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141690"},"PeriodicalIF":2.8,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530486","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}
{"title":"Nb11O15−. As a persistent spherical antiaromatic cluster","authors":"Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2024.141687","DOIUrl":"10.1016/j.cplett.2024.141687","url":null,"abstract":"<div><div>The formation of persistent molecular units for further materials requires acquiring insights into the rich versatility of available species. The Nb<sub>11</sub>O<sub>15</sub><sup>−</sup> cluster exhibits a sizable frontier orbital gap with particular stability. Its electronic structure denotes a partially filled 1F superatomic shell, not fulfilling the 2(<em>N</em> + 1)<sup>2</sup> Hirsh rule for spherical aromatic species. Our results unravel a spherical antiaromatic behavior, which is scarce in literature. Furthermore, to gain a fundamental understanding of the accounted results, both diamagnetic and paramagnetic contributions to the overall magnetic behavior are discussed. Thus, Nb<sub>11</sub>O<sub>15</sub><sup>−</sup> is an interesting <em>oxo</em>-bridged cluster, featuring spherical antiaromaticity as a stable cluster unit.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141687"},"PeriodicalIF":2.8,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530464","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}
Shiyu Xing , Xuying Wang , Tao Wang , Yan Yan , Yong Sun , Peifang Li
{"title":"The crystal structure and characteristics of chlorine trifluoride under high-pressure","authors":"Shiyu Xing , Xuying Wang , Tao Wang , Yan Yan , Yong Sun , Peifang Li","doi":"10.1016/j.cplett.2024.141689","DOIUrl":"10.1016/j.cplett.2024.141689","url":null,"abstract":"<div><div>In the article, the first-principles and particle swarm optimization methods are used to predict the high-pressure structure of ClF<sub>3</sub> with the space groups <em>P</em>1 (phase I), <em>P</em>2<sub>1</sub>/<em>c</em> (phase II), <em>P</em> <span><math><mover><mrow><mn>1</mn></mrow><mrow><mo>¯</mo></mrow></mover></math></span> (phase III), and <em>Imma</em> (phase IV). Shows transition sequence. Calculates phonons and elastic constants. Finds ClF<sub>3</sub> becomes metallic at 297 GPa. Phases II and IV meet stability criteria. All but phase I are dynamically stable.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141689"},"PeriodicalIF":2.8,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530463","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}
{"title":"Unveiling the role of external electric field on the charge transport and excited-state properties of high T1 host for blue OLED devices","authors":"Sunwoo Kang , Taekyung Kim","doi":"10.1016/j.cplett.2024.141688","DOIUrl":"10.1016/j.cplett.2024.141688","url":null,"abstract":"<div><div>Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed to understand the effect of the external electric field (EEF) on the reorganization (<em>λ</em>) and the lowest triplet excited-state (T<sub>1</sub>) energies of high T<sub>1</sub> blue host materials. Depending on the direction and the strength of the external electric field (EEF), the positive and negative changes of hole and electron <em>λ(<sub>h</sub></em> and <em>λ <sub>e</sub></em>) values were found in these materials. More importantly, <em>λ <sub>e</sub></em> seems to be more sensitive than <em>λ <sub>h</sub></em> values under the EEF. It is also noticed that the calculated T<sub>1</sub> energies are meaningfully changed in the application of EEF<sub>x</sub> and EEF<sub>y</sub>. In contrast, the effect of EEF<sub>z</sub> on the T<sub>1</sub> energies can be negligible. From the results of theoretical investigation, the obvious evidence related to the influence of EEF on the charge transport and excited-state properties of high T<sub>1</sub> blue host materials were obtained. In the present work, we expect that our theoretical study will provide new insight into understanding the influence of EEF as a key player in manipulating essential properties of the high T<sub>1</sub> blue host material during the electrical operation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141688"},"PeriodicalIF":2.8,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445344","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}
You-Qian Ma , Hang Zhang , Yan Zhang , Ning Zhao , Ling-Ling Lu , Dong Liu , Guang-Yue Li
{"title":"TDDFT elucidating the PET-Inhibition Mediated fluorescence enhancement in a Cysteine probe","authors":"You-Qian Ma , Hang Zhang , Yan Zhang , Ning Zhao , Ling-Ling Lu , Dong Liu , Guang-Yue Li","doi":"10.1016/j.cplett.2024.141683","DOIUrl":"10.1016/j.cplett.2024.141683","url":null,"abstract":"<div><div>TDDFT has been used to confirm the cysteine-sensing mechanism of a reported fluorescent probe (Talanta, 2020, 220, 12136). Frontier molecular orbital analysis showed that the probe underwent a PET process from quinazolinone to acryloyl, which made the fluorescence quenched together with nonplanar structure. Cysteine removed the acryloyl moiety and inhibited the PET process. The planar geometry of the probe-cysteine product enlarged the conjugated system and enhanced the green fluorescence of the fluorophore. Moreover, the charge redistribution also led to the excited-state proton transfer process, ultimately enhanced the fluorescence intensity and a notable Stocks shift.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141683"},"PeriodicalIF":2.8,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142442843","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}
Ali Ait Baha , Nabil Khossossi , Omar Lakbita , Younes Brahmi , Yassine El Mernissi , Taoufyq Aziz , Abdeljalil Benlhachemi , Bahcine Bakiz , Hicham Abou Oualid
{"title":"Enhanced band gap energy of one-pot mechano-synthesized Ag3PO4 for Orange G photodegradation under visible light irradiation: An in-depth experimental and DFT studies","authors":"Ali Ait Baha , Nabil Khossossi , Omar Lakbita , Younes Brahmi , Yassine El Mernissi , Taoufyq Aziz , Abdeljalil Benlhachemi , Bahcine Bakiz , Hicham Abou Oualid","doi":"10.1016/j.cplett.2024.141681","DOIUrl":"10.1016/j.cplett.2024.141681","url":null,"abstract":"<div><div>The present study highlights the efficiency of Ag<sub>3</sub>PO<sub>4</sub> photocatalyst with a band gap of 2.25 eV, synthesized by a green and one-pot simple mechanochemical method, towards photodegradation of orange G under visible irradiation. The phase structure, morphology, and optical properties of mechano-synthesized Ag<sub>3</sub>PO<sub>4</sub> were investigated using X-ray diffraction, Scanning Electron Microscopy, Thermogravimetric Analysis, Fourier Transform Infrared, the Brunauer-Emmet-Teller surface area, and UV–vis diffuse reflectance spectroscopy. DFT calculations were also conducted for band gap energy prediction. The photocatalytic activity of the sample was evaluated using a central composite design for surface response methodology (CCD-RSM) to determine the optimal conditions for Orange G (OG) removal. The photocatalytic activity of Ag<sub>3</sub>PO<sub>4</sub> was approximately 93 % within 20 min of reaction under irradiation for 24.6 mg/L and 11 mg/L of Ag<sub>3</sub>PO<sub>4</sub> and Orange G, respectively. Trapping experiments confirmed that peroxides and hydroxyl radicals are the dominant active species in the photodegradation process.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141681"},"PeriodicalIF":2.8,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445345","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}
Albert Akeno Nyaaba, Yao Peng, Ziliang Kang, Hina Naz, Subramanian Premlatha, Zhenyuan Ji, Stennard Leetroy George, Guoxing Zhu
{"title":"Enhancing hydrogen oxidation by Modulating Ru species on Ni3N@Mo2C through a Support-Induced Strategy","authors":"Albert Akeno Nyaaba, Yao Peng, Ziliang Kang, Hina Naz, Subramanian Premlatha, Zhenyuan Ji, Stennard Leetroy George, Guoxing Zhu","doi":"10.1016/j.cplett.2024.141682","DOIUrl":"10.1016/j.cplett.2024.141682","url":null,"abstract":"<div><div>The use of hydrogen as an intermediator to convert and store electrochemical energy has been a subject of significant interest and focus. Unfortunately, the slow alkaline hydrogen oxidation reaction (HOR) is a barrier to further development of hydrogen–oxygen fuel cells. Ruthenium (Ru) has recently been investigated as a possible replacement for platinum (Pt) catalyst in the HOR because of the similar hydrogen binding energy (HBE) to Pt. Herein, Ru species was loaded on Ni<sub>3</sub>N@Mo<sub>2</sub>C support, which was used as an electrocatalyst for HOR. The catalyst presents an exchange current density and kinetic current densities of 3.05 and 4.76 mA cm<sub>disk</sub><sup>−2</sup> that are 2 and 1.4 times greater than that of commercial Pt/C, respectively. The findings indicate that the Ni<sub>3</sub>N@Mo<sub>2</sub>C support reduces the hydrogen binding energy on Ru sites. This improves the Volmer step for HOR and increases the catalytic activity. This study thus provides some guidance in the designing of HOR catalysts for efficient hydrogen energy conversion.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141682"},"PeriodicalIF":2.8,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142442844","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}
Ken Sasaki , Yuuki Ishiwatari , Kazuki Ueno , Tomoya Kojima , Taisuke Banno , Noriyoshi Arai
{"title":"Molecular modelling of active oil droplet propulsion: Insights from dissipative particle dynamics simulation","authors":"Ken Sasaki , Yuuki Ishiwatari , Kazuki Ueno , Tomoya Kojima , Taisuke Banno , Noriyoshi Arai","doi":"10.1016/j.cplett.2024.141680","DOIUrl":"10.1016/j.cplett.2024.141680","url":null,"abstract":"<div><div>This study employed dissipative particle dynamics (DPD) simulations to investigate the self-propelled motion of oil droplets in water–oil–surfactant systems. It is the first attempt to replicate self-propulsion models of oil droplets at the molecular level, contrasting previous simulations focused on Brownian motion and hydrodynamic behaviour of colloidal particles. The DPD model reproduced droplet propulsion and visualised internal Marangoni flow, showing that larger droplet radii and greater interfacial tension differences increase propulsion speeds. Additionally, surfactants with stronger oil–oil repulsion enhanced propulsion speed, suggesting that surfactant-induced local structures are crucial for the self-propulsion mechanism.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141680"},"PeriodicalIF":2.8,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142530462","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}