ACS Physical Chemistry Au最新文献_第7页

Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles. 胶体等离子体纳米粒子的原子多尺度模拟。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-10-17 eCollection Date: 2024-11-27 DOI: 10.1021/acsphyschemau.4c00052

Luca Nicoli, Sveva Sodomaco, Piero Lafiosca, Tommaso Giovannini, Chiara Cappelli

引用次数: 0

Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles 胶体质子纳米粒子的原子多尺度建模

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-10-17 DOI: 10.1021/acsphyschemau.4c0005210.1021/acsphyschemau.4c00052

Luca Nicoli, Sveva Sodomaco, Piero Lafiosca, Tommaso Giovannini* and Chiara Cappelli*,

{"title":"Atomistic Multiscale Modeling of Colloidal Plasmonic Nanoparticles","authors":"Luca Nicoli, Sveva Sodomaco, Piero Lafiosca, Tommaso Giovannini* and Chiara Cappelli*, ","doi":"10.1021/acsphyschemau.4c0005210.1021/acsphyschemau.4c00052","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00052https://doi.org/10.1021/acsphyschemau.4c00052","url":null,"abstract":"A novel fully atomistic multiscale classical approach to model the optical response of solvated real-size plasmonic nanoparticles (NPs) is presented. The model is based on the coupling of the Frequency Dependent Fluctuating Charges and Fluctuating Dipoles (ωFQFμ), specifically designed to describe plasmonic substrates, and the polarizable Fluctuating Charges (FQ) classical force field to model the solvating environment. The resulting ωFQFμ/FQ approach accounts for the interactions between the radiation and the NP, as well as with the surrounding solvent molecules, by incorporating mutual interactions between the plasmonic substrate and solvent. ωFQFμ/FQ is validated against reference TD-DFTB/FQ calculations, demonstrating remarkable accuracy, particularly in reproducing plasmon resonance frequency shifts for structures below the quantum-size limit. The flexibility and reliability of the approach are also demonstrated by simulating the optical response of homogeneous and bimetallic NPs dissolved in pure solvents and solvent mixtures.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"4 6","pages":"669–678 669–678"},"PeriodicalIF":3.7,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00052","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719364","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermodynamics of Anion Binding by (Thio)ureido-calix[4]arene Derivatives in Acetonitrile. （硫）脲杯[4]芳烃衍生物在乙腈中的阴离子结合热力学。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-10-15 eCollection Date: 2024-11-27 DOI: 10.1021/acsphyschemau.4c00077

Marija Cvetnić, Nikola Cindro, Nikola Bregović, Vladislav Tomišić

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引用次数: 0

Thermodynamics of Anion Binding by (Thio)ureido-calix[4]arene Derivatives in Acetonitrile (硫)脲基萼片[4]炔衍生物在乙腈中与阴离子结合的热力学研究

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-10-15 DOI: 10.1021/acsphyschemau.4c0007710.1021/acsphyschemau.4c00077

Marija Cvetnić, Nikola Cindro, Nikola Bregović* and Vladislav Tomišić,

{"title":"Thermodynamics of Anion Binding by (Thio)ureido-calix[4]arene Derivatives in Acetonitrile","authors":"Marija Cvetnić, Nikola Cindro, Nikola Bregović* and Vladislav Tomišić, ","doi":"10.1021/acsphyschemau.4c0007710.1021/acsphyschemau.4c00077","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00077https://doi.org/10.1021/acsphyschemau.4c00077","url":null,"abstract":"In this work, we developed (thio)ureido-calix[4]arene derivatives and thoroughly explored their anion-binding properties in acetonitrile. A series of anions, including important inorganic ones (Cl–, HSO4–, H2PO4–, and HP2O73–) and several ever-present carboxylates (acetate, benzoate, and fumarate), were studied. All systems were investigated by several methods (NMR, ITC, and UV) used in a synergistic fashion, providing their comprehensive thermodynamic description. Acidities of the receptors were determined prior to the anion-binding studies and considered in the data-handling procedures. Complexes of various stoichiometries were detected and the driving force for their formation elucidated. The correlation of the anion structural features and H-bond acceptor properties with the stoichiometries and complexation thermodynamics parameters was rationalized. Generally, stability of the complexes followed the trend defined by the basicity of anions. Thiourea and urea analogues exhibited similar affinities for anion binding except for the H2PO4– and HP2O73–, which interacted with the thiourea analogue more strongly. The hosts endowed with 4 (thio)urea groups formed species containing two receptor molecules bridged by a fumarate or hydrogen pyrophosphate anion. Thermodynamic information provided in this work is applicable in further design of supramolecular systems, whereas the presented approach to data handling will aid researchers when dealing with multiple coexisting equilibria.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"4 6","pages":"773–786 773–786"},"PeriodicalIF":3.7,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00077","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142713515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

How Vibrational Notations Can Spoil Infrared Spectroscopy: A Case Study on Isolated Methanol 振动符号如何破坏红外光谱学？隔离甲醇案例研究

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-10-04 DOI: 10.1021/acsphyschemau.4c0005310.1021/acsphyschemau.4c00053

Dennis F. Dinu*, Kemal Oenen, Jonas Schlagin, Maren Podewitz, Hinrich Grothe, Thomas Loerting and Klaus R. Liedl,

{"title":"How Vibrational Notations Can Spoil Infrared Spectroscopy: A Case Study on Isolated Methanol","authors":"Dennis F. Dinu*, Kemal Oenen, Jonas Schlagin, Maren Podewitz, Hinrich Grothe, Thomas Loerting and Klaus R. Liedl, ","doi":"10.1021/acsphyschemau.4c0005310.1021/acsphyschemau.4c00053","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00053https://doi.org/10.1021/acsphyschemau.4c00053","url":null,"abstract":"Unraveling methanol’s infrared spectrum has challenged spectroscopists for a century, with numerous loose ends still to be explored. We engage in this exploration based on experiments of isolating single methanol molecules in solid argon and neon matrices. We report infrared spectra of methanol in its natural isotopic composition and with partial and full deuteration. These experiments are accompanied by calculating wavenumbers involving anharmonicity and mode-coupling based on the vibrational configuration interaction approach. This allows for an unambiguous assignment of all fundamentals and resonances in the mid-infrared spectrum. An increasing degree of deuteration lifts resonances and aids in assigning bands uniquely. It also becomes evident that different notations typically used in chemistry or physics to describe molecular vibration from spectroscopy fail to describe the spectra appropriately. We highlight the shortcomings and suggest a more elaborate analysis using Sankey diagrams to unambiguously identify spectral features. Consequently, we demystify debated resonances occurring from various stretches and deformations of the methyl group.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"4 6","pages":"679–695 679–695"},"PeriodicalIF":3.7,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00053","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142713733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

How Vibrational Notations Can Spoil Infrared Spectroscopy: A Case Study on Isolated Methanol. 振动符号如何破坏红外光谱：一个分离甲醇的案例研究。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-10-04 eCollection Date: 2024-11-27 DOI: 10.1021/acsphyschemau.4c00053

Dennis F Dinu, Kemal Oenen, Jonas Schlagin, Maren Podewitz, Hinrich Grothe, Thomas Loerting, Klaus R Liedl

{"title":"How Vibrational Notations Can Spoil Infrared Spectroscopy: A Case Study on Isolated Methanol.","authors":"Dennis F Dinu, Kemal Oenen, Jonas Schlagin, Maren Podewitz, Hinrich Grothe, Thomas Loerting, Klaus R Liedl","doi":"10.1021/acsphyschemau.4c00053","DOIUrl":"10.1021/acsphyschemau.4c00053","url":null,"abstract":"Unraveling methanol's infrared spectrum has challenged spectroscopists for a century, with numerous loose ends still to be explored. We engage in this exploration based on experiments of isolating single methanol molecules in solid argon and neon matrices. We report infrared spectra of methanol in its natural isotopic composition and with partial and full deuteration. These experiments are accompanied by calculating wavenumbers involving anharmonicity and mode-coupling based on the vibrational configuration interaction approach. This allows for an unambiguous assignment of all fundamentals and resonances in the mid-infrared spectrum. An increasing degree of deuteration lifts resonances and aids in assigning bands uniquely. It also becomes evident that different notations typically used in chemistry or physics to describe molecular vibration from spectroscopy fail to describe the spectra appropriately. We highlight the shortcomings and suggest a more elaborate analysis using Sankey diagrams to unambiguously identify spectral features. Consequently, we demystify debated resonances occurring from various stretches and deformations of the methyl group.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"4 6","pages":"679-695"},"PeriodicalIF":3.7,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11613289/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142780962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Spinodal Decomposition by a Two-Step Procedure for Nano Porous Silica 采用两步法分解纳米多孔二氧化硅的旋光分解作用

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-10-03 DOI: 10.1021/acsphyschemau.4c0006010.1021/acsphyschemau.4c00060

Zuyi Zhang*,

{"title":"Spinodal Decomposition by a Two-Step Procedure for Nano Porous Silica","authors":"Zuyi Zhang*, ","doi":"10.1021/acsphyschemau.4c0006010.1021/acsphyschemau.4c00060","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00060https://doi.org/10.1021/acsphyschemau.4c00060","url":null,"abstract":"The phase separation of the Na2O–B2O3–SiO2 system was explored both theoretically and experimentally in order to attain a spinodal structure having a narrowed periodic distance (<70 nm) with the porosity being kept at ∼60%. The phase separation was dealt with by two stages: an initial thermodynamic process of spinodal decomposition and a latter growth of the spinodal structure. The initial structural development was related to the interfacial energy and the change in free energy caused by phase separation. For the latter growth, a mathematical model was proposed to explain the kinetics by incorporating the effect of the inverse-square law in the diffusion of SiO2, and a basic relation of <math><msup><mrow><mi>d</mi></mrow><mrow><mn>3</mn></mrow></msup><mo>−</mo><msup><mrow><msub><mrow><mi>d</mi></mrow><mrow><mn>0</mn></mrow></msub></mrow><mrow><mn>3</mn></mrow></msup><mo>∝</mo><mi>t</mi></math> (d: average periodic distance; t: time) was successfully derived. The phase separation was carried out accordingly by two steps: first for the phase separation forming durable silica skeletons at lower temperatures and second for the new equilibrium at the elevated temperature and the subsequent growth of the phase-separated structure. It was proven that the addition of Al2O3 in the glasses decreased the interfacial energy, leading to small periodic distances and the rapid establishment of the durable silica skeletons. In the two-step process, the fraction of borate-rich phase increased, and the structure grew depending on a modified period of time.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"4 6","pages":"696–706 696–706"},"PeriodicalIF":3.7,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00060","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Spinodal Decomposition by a Two-Step Procedure for Nano Porous Silica. 纳米多孔二氧化硅的两步法分解。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-10-03 eCollection Date: 2024-11-27 DOI: 10.1021/acsphyschemau.4c00060

Zuyi Zhang

{"title":"Spinodal Decomposition by a Two-Step Procedure for Nano Porous Silica.","authors":"Zuyi Zhang","doi":"10.1021/acsphyschemau.4c00060","DOIUrl":"10.1021/acsphyschemau.4c00060","url":null,"abstract":"The phase separation of the Na2O-B2O3-SiO2 system was explored both theoretically and experimentally in order to attain a spinodal structure having a narrowed periodic distance (<70 nm) with the porosity being kept at ∼60%. The phase separation was dealt with by two stages: an initial thermodynamic process of spinodal decomposition and a latter growth of the spinodal structure. The initial structural development was related to the interfacial energy and the change in free energy caused by phase separation. For the latter growth, a mathematical model was proposed to explain the kinetics by incorporating the effect of the inverse-square law in the diffusion of SiO2, and a basic relation of (d: average periodic distance; t: time) was successfully derived. The phase separation was carried out accordingly by two steps: first for the phase separation forming durable silica skeletons at lower temperatures and second for the new equilibrium at the elevated temperature and the subsequent growth of the phase-separated structure. It was proven that the addition of Al2O3 in the glasses decreased the interfacial energy, leading to small periodic distances and the rapid establishment of the durable silica skeletons. In the two-step process, the fraction of borate-rich phase increased, and the structure grew depending on a modified period of time.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"4 6","pages":"696-706"},"PeriodicalIF":3.7,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11613344/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142781070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study of Photoselectivity in Linear Conjugated Chromophores Using the XMS-CASPT2 Method. 用XMS-CASPT2方法研究线性共轭发色团的光选择性。

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-10-02 eCollection Date: 2024-11-27 DOI: 10.1021/acsphyschemau.4c00065

Saumik Sen, Xavier Deupi

{"title":"Study of Photoselectivity in Linear Conjugated Chromophores Using the XMS-CASPT2 Method.","authors":"Saumik Sen, Xavier Deupi","doi":"10.1021/acsphyschemau.4c00065","DOIUrl":"10.1021/acsphyschemau.4c00065","url":null,"abstract":"Photoisomerization, the structural alteration of molecules upon absorption of light, is crucial for the function of biological chromophores such as retinal in opsins, proteins vital for vision and other light-sensitive processes. The intrinsic selectivity of this isomerization process (i.e., which double bond in the chromophore is isomerized) is governed by both the inherent properties of the chromophore and its surrounding environment. In this study, we employ the extended multistate complete active space second-order perturbation theory (XMS-CASPT2) method to investigate photoisomerization selectivity in linear conjugated chromophores, focusing on two simple molecular models resembling retinal. By analyzing electronic energies, intramolecular charge separation, and conical intersection topographies in the gas phase, we show that the photoproduct formed by rotation around the double bond near the Schiff base is energetically favored. The topographic differences at the conical intersections leading to different photoproducts reveal differences in photodynamics. In multiphoton excitation, the primary photoproduct typically reverts to the initial configuration rather than rotating around a different double bond. Our study offers new insights into the photodynamics of photoisomerizing double bonds in π-conjugated chromophores. We anticipate that our findings will provide valuable perspectives for advancing the understanding of biological chromophores and for designing efficient photochemical switches with applications in molecular electronics and phototherapy.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"4 6","pages":"736-749"},"PeriodicalIF":3.7,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11613312/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142780998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study of Photoselectivity in Linear Conjugated Chromophores Using the XMS-CASPT2 Method 利用 XMS-CASPT2 方法研究线性共轭色团的光选择性

IF 3.7

ACS Physical Chemistry Au Pub Date : 2024-10-02 DOI: 10.1021/acsphyschemau.4c0006510.1021/acsphyschemau.4c00065

Saumik Sen*, and , Xavier Deupi*,

{"title":"Study of Photoselectivity in Linear Conjugated Chromophores Using the XMS-CASPT2 Method","authors":"Saumik Sen*,  and , Xavier Deupi*, ","doi":"10.1021/acsphyschemau.4c0006510.1021/acsphyschemau.4c00065","DOIUrl":"https://doi.org/10.1021/acsphyschemau.4c00065https://doi.org/10.1021/acsphyschemau.4c00065","url":null,"abstract":"Photoisomerization, the structural alteration of molecules upon absorption of light, is crucial for the function of biological chromophores such as retinal in opsins, proteins vital for vision and other light-sensitive processes. The intrinsic selectivity of this isomerization process (i.e., which double bond in the chromophore is isomerized) is governed by both the inherent properties of the chromophore and its surrounding environment. In this study, we employ the extended multistate complete active space second-order perturbation theory (XMS-CASPT2) method to investigate photoisomerization selectivity in linear conjugated chromophores, focusing on two simple molecular models resembling retinal. By analyzing electronic energies, intramolecular charge separation, and conical intersection topographies in the gas phase, we show that the photoproduct formed by rotation around the double bond near the Schiff base is energetically favored. The topographic differences at the conical intersections leading to different photoproducts reveal differences in photodynamics. In multiphoton excitation, the primary photoproduct typically reverts to the initial configuration rather than rotating around a different double bond. Our study offers new insights into the photodynamics of photoisomerizing double bonds in π-conjugated chromophores. We anticipate that our findings will provide valuable perspectives for advancing the understanding of biological chromophores and for designing efficient photochemical switches with applications in molecular electronics and phototherapy.","PeriodicalId":29796,"journal":{"name":"ACS Physical Chemistry Au","volume":"4 6","pages":"736–749 736–749"},"PeriodicalIF":3.7,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsphyschemau.4c00065","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0