Chemical Physics Letters最新文献

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Investigation of the plume mechanism in high-power laser-arc hybrid welding using spatio-temporal resolved spectroscopy

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141767

Bin Teng , Pengbo Wu , Jinyan Wen , Hai Yang , Sining Bin , Songqiu Yang , Kai Xu , Chengli Fan , Naisen Yu , Jianyong Liu , Benkang Liu

The laser arc hybrid welding process plays an important role in modern industry. Research on the morphology and spectral characteristics of the plume during this process is of great significance for a deeper understanding and improvement of the technology and process. In this paper, we conducted a study of the high-power laser welding, arc welding, and laser-tungsten inert gas (TIG) welding hybrid welding processes. We improved the experimental parameters based on the original imaging and spectral measurement methods, combined with the imaging spectrometer, and designed a spectral measurement method based on high time and space resolution. This was the first study to investigate the high-dynamic plume morphology and spatially resolved spectral characteristics of the welding process on a nanosecond time scale. The temperature and electron density of the plume were found to be significantly increased due to the coupling effect of different heat sources. Furthermore, the spatial variation of the plume temperature and electron density was demonstrated in the experiment, providing a new perspective for a more accurate understanding of the relevant spectral characteristics.

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引用次数: 0

Novel superhard semiconductor carbon allotrope Pcc2 C24 under pressure: First-principles calculation

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141823

Heng Liu , Mengjiang Xing , Xiaozhen Li

Carbon allotropes have been used in microelectronic devices and optoelectronic devices due to their excellent mechanical properties and tunable electronic properties. Adopting density functional theory (DFT), we propose a new carbon allotrope Pcc2 C₂₄. Pcc2 C₂₄ can maintains dynamic and mechanical stability under ambient and high pressure, and its thermal stability at room temperature has also been confirmed. The increase of pressure has little effect on the relative enthalpy, which further illustrates the excellent stability of the new carbon. Mechanical properties and electronic bands at 0–100 GPa are also analyzed in detail. Elastic constants, elastic modulus and mechanical anisotropy all increase under pressure induction, and Pcc2 C₂₄ can maintains superhard properties. In addition to its excellent stability and superhard properties, the new material is also a wide band gap semiconductor. Pcc2 C₂₄ has an indirect band gap of 3.39 eV, which is obtained by HSE06 functional, and the band gap decreases with the increase of pressure. This newly proposed carbon allotrope as a superhard semiconductor may have development potential in the field of microelectronic devices and semiconductor devices operating under high pressure.

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引用次数: 0

Fixed-node errors in real space quantum Monte Carlo at high densities: Closed-shell atomic correlation energies

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141770

Lubos Mitas

We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function of the atomic number

Z

. We confirm that single-reference trial function nodes lead to an overall trend of mild decrease in recovered correlation energy with the increasing

Z

. This agrees with our previous study that has shown increasing fixed-node biases with the increasing electron density. We also estimate the value of the linear term in the asymptotic expansion of the atomic correlation energy.

引用次数: 0

Theoretical insights on the effect of the axial-histidine’s structure on the CO, NO ligation to the Ferrous-Heme

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141803

Saeid Andisheh , Fatemeh Fateminasab , Reza Omidyan

High-level Density functional theory (DFT) has been employed to investigate the impact of substitutions onto the imidazole (IM) ring, mimicking the effect of the substituted axial histidine on the bonding of the CO and NO ligands with Ferrous-Heme. It has been predicted that the CO and NO bonding to Heme is sensitive to the nature of substitution groups. Also, it has been predicted that in contrast to electron-donating substitutions on the IM ring, the electron-withdrawing groups have mainly a stabilization effect (though slightly) on the bonding of CO and NO to Heme.

引用次数: 0

Comment on “Formation of silyl metal hydride, HMnSiH3 and silylidyne, H3ReSiH in the activation of silane by manganese and rhenium atoms”

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141777

Igor Reva

In a recent publication [Chem. Phys. Lett. 2024, 836, 141023], Yang, Zhao, and Wang report reactions of silane molecules with laser ablated manganese or rhenium atoms trapped in cryogenic argon matrices. The samples containing matrix-isolated metal atoms and silane were exposed to UV light, and the photoproducts were identified experimentally by infrared spectroscopy. The interpretation of experiments was assisted by quantum chemical calculations of infrared spectra and potential energy surfaces of the studied systems. In this Comment, an alternative assignment of the photoproduct formed between silane and rhenium atoms is presented and justified.

引用次数: 0

Facile construction of functionalized covalent organic framework-ionic liquid composites for CO2 capture and utilization

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141820

Lingchang Jiang , Haitao Zhou , Wenting Wang , Yanpeng Wu , Hao Ren

The conversion and utilization of CO₂ are considered an appealing approach to address the greenhouse effect arising from excessive atmospheric CO₂ content. Here we present a facile construction of covalent organic framework-ionic liquid (COF-IL) composites under ambient conditions for conversion of CO₂ and epoxide into cyclic carbonate. The prepared composites feature decent CO₂ capture ability and reveal good catalytic performance and cycle stability with a yield of exceeding 95 % after five cycles. Therefore, we demonstrate a convenient method to synthesize functionalized heterogeneous catalyst for the conversion of CO₂ into high-valued chemical and thus a promising CO₂ resource utilization strategy.

引用次数: 0

Aromaticity and substitution effect of the mono-boron-nitrogen-replaced analogues of cyclo[18]carbon

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141816

Xiaoyu Cheng , Chuanzhi Sun , Xueli Cheng

The geometrical structures and relative stability of 9 monocyclic BNC₁₆, which are analogues of cyclo[18]carbon, were investigated at ωB97X-D/def2-TZVP level, the electron delocalization was considered by the localized orbital locator purely contributed by π electrons (LOL-π) analysis and the interaction region indicator (IRI) analysis, and the π bonding electrons distributed on each atom were quantified. The nucleophilic and electrophilic sites were predicted by the orbital-weighted dual descriptor. The pronounced aromaticity and the high delocalization of π electrons were demonstrated by the iso-chemical shielding surface (ICSS), and were further confirmed by their large I_ring indices and the AV1245 values.

引用次数: 0

Testing the reality of F··F halogen bonds

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141822

Steve Scheiner

Crystal structures show F atoms of neighboring molecules sitting close to one another and are presumed to help stabilize the crystal via halogen bonds. The possibility of such F··F halogen bonds is tested via DFT calculations that consider first the actual crystal geometry, and then proceed to a more general set of systems without the constraints of the packing forces within the crystal. It is shown that these F··F contacts offer little if any in the way of stabilization, and should not be categorized as halogen bonds.

引用次数: 0

New insights into the recognition and sensing mechanism of a CN– fluorescent probe: A theoretical study

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141804

Honglin Gao , Yinhua Ma , Chunyang Li , Li Che , Jianyong Liu

The recognition and sensing mechanism of the fluorescence probe AHAM for cyanide ions (CN^–) detection have been investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. Through isomer calculations and boltzmann distribution analysis, we identified the reasonable structure for probe AHAM, which differs from the structure proposed in previous studies. We further confirmed that the reaction site between AHAM and CN^– is the hydrogen atom in the NH₂ unit, rather than the hydrogen atom in the OH unit. For the probe AHAM, the excited state results indicate that the single fluorescence emission is attributed to the excited state intramolecular proton transfer (ESIPT) process and AHAM-Keto emission. The experimentally observed weak fluorescence for AHAM is caused by the twisted intramolecular charge transfer (TICT) process of AHAM-Keto in the S₁ state. Upon the addition of CN^–, the solution exhibits turn-on fluorescence with the appearance of dual emission bands. Potential energy curves (PECs) calculations suggest that these dual emission bands correspond to emissions from AHAM-CN^–-Enol and AHAM-CN^–-Keto, respectively. The turn-on fluorescence is due to the inhibition of the TICT process. Moreover, we further investigated the ’off–on-off’ phenomenon observed during CN^– detection when TFA is added. The binding energy results illustrate that the reverse mechanism is due to the higher affinity of TFA compared to AHAM for CN^– detection.

{"title":"New insights into the recognition and sensing mechanism of a CN– fluorescent probe: A theoretical study","authors":"Honglin Gao , Yinhua Ma , Chunyang Li , Li Che , Jianyong Liu","doi":"10.1016/j.cplett.2024.141804","DOIUrl":"10.1016/j.cplett.2024.141804","url":null,"abstract":"<div><div>The recognition and sensing mechanism of the fluorescence probe AHAM for cyanide ions (CN<sup>–</sup>) detection have been investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. Through isomer calculations and boltzmann distribution analysis, we identified the reasonable structure for probe AHAM, which differs from the structure proposed in previous studies. We further confirmed that the reaction site between AHAM and CN<sup>–</sup> is the hydrogen atom in the NH<sub>2</sub> unit, rather than the hydrogen atom in the OH unit. For the probe AHAM, the excited state results indicate that the single fluorescence emission is attributed to the excited state intramolecular proton transfer (ESIPT) process and AHAM-Keto emission. The experimentally observed weak fluorescence for AHAM is caused by the twisted intramolecular charge transfer (TICT) process of AHAM-Keto in the S<sub>1</sub> state. Upon the addition of CN<sup>–</sup>, the solution exhibits turn-on fluorescence with the appearance of dual emission bands. Potential energy curves (PECs) calculations suggest that these dual emission bands correspond to emissions from AHAM-CN<sup>–</sup>-Enol and AHAM-CN<sup>–</sup>-Keto, respectively. The turn-on fluorescence is due to the inhibition of the TICT process. Moreover, we further investigated the ’off–on-off’ phenomenon observed during CN<sup>–</sup> detection when TFA is added. The binding energy results illustrate that the reverse mechanism is due to the higher affinity of TFA compared to AHAM for CN<sup>–</sup> detection.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141804"},"PeriodicalIF":2.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162835","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

Unexpected Enhanced acidity of Diborane-Nitrogen Base complexes

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters

Pub Date : 2025-02-01 DOI: 10.1016/j.cplett.2024.141782

Manuel Yáñez , Otilia Mó , M.Merced Montero-Campillo , Ibon Alkorta , José Elguero

The effect that borane and diborane have on the structure and acidity of various N-bases was analyzed using G4 ab-initio calculations. Although diborane is expected to be a stronger Lewis acid than borane, its interaction with N-bases is weaker due to the loss of one of its (3c,2e) bonds. Surprisingly, however, diborane has a significantly greater effect on the intrinsic acidity of these bases than borane. Upon deprotonation of the base, the interaction strength increases by a factor of 10 with diborane and only 3 with borane, as both the B–N and BH₃···BH₃ interactions are reinforced in diborane.

引用次数: 0

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