Pub Date : 2024-09-26DOI: 10.1016/j.cplett.2024.141665
The state-to-state quantum dynamics of the Ca+ + HD reaction is investigated at collision energies ranging from 2.0 to 4.0 eV based on a non-adiabatic potential energy surface. The integral cross sections are calculated and compared with previous experimental results. The integral cross section of CaH+ is significantly larger than that of CaD+. Additionally, the differential cross sections for CaH+ and CaD+ exhibit distinct trends. Rovibrationally state resolved differential cross sections reveal that the reaction for CaH+ is dominated by the ‘knockout’ mechanism, while the reaction for CaD+ is primarily governed by the stripping mechanism.
基于非绝热势能面，研究了在碰撞能量为 2.0 至 4.0 eV 时 Ca+ + HD 反应的态对态量子动力学。计算了积分截面，并与之前的实验结果进行了比较。CaH+ 的积分截面明显大于 CaD+。此外，CaH+ 和 CaD+ 的微分截面呈现出不同的趋势。振荡态分辨微分截面显示，CaH+ 的反应由 "敲除 "机制主导，而 CaD+ 的反应主要受剥离机制支配。
{"title":"The influence of intramolecular isotope effects on the reaction mechanisms of Ca+ + HD","authors":"","doi":"10.1016/j.cplett.2024.141665","DOIUrl":"10.1016/j.cplett.2024.141665","url":null,"abstract":"<div><div>The state-to-state quantum dynamics of the Ca<sup>+</sup> + HD reaction is investigated at collision energies ranging from 2.0 to 4.0 eV based on a non-adiabatic potential energy surface. The integral cross sections are calculated and compared with previous experimental results. The integral cross section of CaH<sup>+</sup> is significantly larger than that of CaD<sup>+</sup>. Additionally, the differential cross sections for CaH<sup>+</sup> and CaD<sup>+</sup> exhibit distinct trends. Rovibrationally state resolved differential cross sections reveal that the reaction for CaH<sup>+</sup> is dominated by the ‘knockout’ mechanism, while the reaction for CaD<sup>+</sup> is primarily governed by the stripping mechanism.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357209","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}
Pub Date : 2024-09-26DOI: 10.1016/j.cplett.2024.141664
Using Density Functional Theory based on the plane wave method and linearized augmented cylindrical wave method, and taking into account the spin–orbit interaction, the structural, electronic and spin properties of ultrathin single-walled nanotubes consisting of six platinum rows are obtained. The nanotubes are found to possess metallic electronic mobility, including the nonchiral Pt(6,0) with the largest number (15G0) of ballistic channels. Analysis of the density of electronic states at Fermi level revealed that the chiral Pt(5,1) has a difference in concentration of mobile electrons with opposite spins of 1.42 times, and up to 3–4 times under a weak torsional strain.
{"title":"Electronic structure of ultrathin single-walled platinum nanotubes","authors":"","doi":"10.1016/j.cplett.2024.141664","DOIUrl":"10.1016/j.cplett.2024.141664","url":null,"abstract":"<div><div>Using Density Functional Theory based on the plane wave method and linearized augmented cylindrical wave method, and taking into account the spin–orbit interaction, the structural, electronic and spin properties of ultrathin single-walled nanotubes consisting of six platinum rows are obtained. The nanotubes are found to possess metallic electronic mobility, including the nonchiral Pt(6,0) with the largest number (15<em>G<sub>0</sub></em>) of ballistic channels. Analysis of the density of electronic states at Fermi level revealed that the chiral Pt(5,1) has a difference in concentration of mobile electrons with opposite spins of 1.42 times, and up to 3–4 times under a weak torsional strain.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357116","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}
Pub Date : 2024-09-26DOI: 10.1016/j.cplett.2024.141663
The mutagenicity is an essential parameter for evaluating the safety of pharmaceuticals, chemicals, consumer products, environmentally related compounds and the Ames assay is a significant test for predicting the mutagenicity of chemical compounds. In the data-driven era, developing robust models for efficient mutagenicity prediction before synthesizing and testing in vitro has gained increasing attention. In this study, a machine learning model that could predict Ames mutagenicity based on 2D molecular descriptors was developed. A multistep filtering process that adequately helps in identifying significant descriptors was adopted in this study. Three different sets of descriptors, namely, RDKit, Mordred and CDK were used to train three machine learning algorithms, viz., random forest, xgboost and catboost. The datasets were collected from different resources to develop a robust machine learning model. The robustness of this model was further validated by comparing different available ML and DL models for Ames genotoxicity. Specifically, 12 models, including our xgboost model, were used to validate an external dataset, and our model exhibited excellent performance, with an impressive AUC of 0.97. The codes to predict the genotoxicity of a molecule is available at https://github.com/Naga270588/Genotoxicity.
{"title":"Development of a robust Machine learning model for Ames test outcome prediction","authors":"","doi":"10.1016/j.cplett.2024.141663","DOIUrl":"10.1016/j.cplett.2024.141663","url":null,"abstract":"<div><div>The mutagenicity is an essential parameter for evaluating the safety of pharmaceuticals, chemicals, consumer products, environmentally related compounds and the Ames assay is a significant test for predicting the mutagenicity of chemical compounds. In the data-driven era, developing robust models for efficient mutagenicity prediction before synthesizing and testing <em>in vitro</em> has gained increasing attention. In this study, a machine learning model that could predict Ames mutagenicity based on 2D molecular descriptors was developed. A multistep filtering process that adequately helps in identifying significant descriptors was adopted in this study. Three different sets of descriptors, namely, RDKit, Mordred and CDK were used to train three machine learning algorithms<em>, viz.,</em> random forest, xgboost and catboost. The datasets were collected from different resources to develop a robust machine learning model. The robustness of this model was further validated by comparing different available ML and DL models for Ames genotoxicity. Specifically, 12 models, including our xgboost model, were used to validate an external dataset, and our model exhibited excellent performance, with an impressive AUC of 0.97. The codes to predict the genotoxicity of a molecule is available at <span><span><u>https://github.com/Naga270588/Genotoxicity</u></span><svg><path></path></svg></span>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357207","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}
Pub Date : 2024-09-26DOI: 10.1016/j.cplett.2024.141647
A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC). Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and germanium MAC analogs. Typical unit cells contain more than 600 atoms. We also considered their corresponding nanotube structures. The cohesion energy values for MASi and MAGe are approximately 3.0 eV/atom lower than the energy ordering of silicene and germanene, respectively. Their electronic behavior varies from metallic to small band gap semiconductors. Since silicene, germanene, and MAC have already been experimentally realized, the corresponding MAC-like versions we propose are within our present synthetic capabilities.
单层无定形碳（MAC）的合成最近取得了突破性进展。在此，我们使用 ab initio (DFT) 分子动力学模拟来研究硅和锗 MAC 类似物。典型的单元格包含 600 多个原子。我们还考虑了它们相应的纳米管结构。MASi 和 MAGe 的内聚能值分别比硅烯和锗烯的能级低约 3.0 eV/原子。它们的电子行为从金属到小带隙半导体各不相同。由于硅烯、锗烯和 MAC 已经在实验中实现，我们提出的相应的类 MAC 版本也在我们目前的合成能力范围之内。
{"title":"Structural and electronic properties of amorphous silicon and germanium monolayers and nanotubes: A DFT investigation","authors":"","doi":"10.1016/j.cplett.2024.141647","DOIUrl":"10.1016/j.cplett.2024.141647","url":null,"abstract":"<div><div>A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC). Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and germanium MAC analogs. Typical unit cells contain more than 600 atoms. We also considered their corresponding nanotube structures. The cohesion energy values for MASi and MAGe are approximately 3.0 eV/atom lower than the energy ordering of silicene and germanene, respectively. Their electronic behavior varies from metallic to small band gap semiconductors. Since silicene, germanene, and MAC have already been experimentally realized, the corresponding MAC-like versions we propose are within our present synthetic capabilities.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328296","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}
Pub Date : 2024-09-25DOI: 10.1016/j.cplett.2024.141662
The present work investigates effect of conjugated structure on two-photon absorption (TPA) and charge transfer characteristics of multi-branched molecules by DTF/TD-DFT and visualization methods. Results show that, compared with V-shaped and T-series counterparts, Y-shaped and R-series molecules exhibit great enhancement on TPA response. Strengthened cooperative effect among branches has been obtained by reversing conjugated structure or changing conjugated structure from V-shape to Y-shape, which has been approved by the TDM and CDD maps in the second step transition of TPA process. Our results indicate that constructing typical structures with suitable charge transfer directions is of great significance for improving performance.
本研究通过 DTF/TD-DFT 和可视化方法研究了共轭结构对多分支分子双光子吸收（TPA）和电荷转移特性的影响。结果表明，与 V 型和 T 系列分子相比，Y 型和 R 系列分子的双光子吸收响应有很大增强。通过反转共轭结构或将共轭结构从 V 型变为 Y 型，各分支之间的协同效应得到了加强，这在 TPA 过程的第二步转换中得到了 TDM 和 CDD 图的认可。我们的研究结果表明，构建具有合适电荷转移方向的典型结构对提高性能具有重要意义。
{"title":"Effect of reverse conjugated structure on charge transfer and photoabsorption characteristics of multi-branched molecules","authors":"","doi":"10.1016/j.cplett.2024.141662","DOIUrl":"10.1016/j.cplett.2024.141662","url":null,"abstract":"<div><div>The present work investigates effect of conjugated structure on two-photon absorption (TPA) and charge transfer characteristics of multi-branched molecules by DTF/TD-DFT and visualization methods. Results show that, compared with V-shaped and T-series counterparts, Y-shaped and R-series molecules exhibit great enhancement on TPA response. Strengthened cooperative effect among branches has been obtained by reversing conjugated structure or changing conjugated structure from V-shape to Y-shape, which has been approved by the TDM and CDD maps in the second step transition of TPA process. Our results indicate that constructing typical structures with suitable charge transfer directions is of great significance for improving performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357117","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}
Pub Date : 2024-09-25DOI: 10.1016/j.cplett.2024.141644
To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.
{"title":"Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers","authors":"","doi":"10.1016/j.cplett.2024.141644","DOIUrl":"10.1016/j.cplett.2024.141644","url":null,"abstract":"<div><div>To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328295","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}
Pub Date : 2024-09-24DOI: 10.1016/j.cplett.2024.141656
Reactions induced by ionizing radiation in LAPONITE-XLG nanoclay hydrogel were investigated and compared with those in alkaline aqueous solutions using ns-pulse radiolysis. The LAPONITE concentration did not affect the decay rate of hydrated electrons in 1 and 2 wt% hydrogel. The scavenging of hydrated electrons by pyridine was examined in 2 wt% hydrogel, and was consistent with the reaction in aqueous solution. The absence of a “cage-effect” or adsorption effect for pyridine or pyridinium was found. This suggests that LAPONITE behaves as an inert material on condition that solute adsorption does not occur.
{"title":"Ionizing radiation induced reaction in nanoclay hydrogel","authors":"","doi":"10.1016/j.cplett.2024.141656","DOIUrl":"10.1016/j.cplett.2024.141656","url":null,"abstract":"<div><div>Reactions induced by ionizing radiation in LAPONITE-XLG nanoclay hydrogel were investigated and compared with those in alkaline aqueous solutions using ns-pulse radiolysis. The LAPONITE concentration did not affect the decay rate of hydrated electrons in 1 and 2 wt% hydrogel. The scavenging of hydrated electrons by pyridine was examined in 2 wt% hydrogel, and was consistent with the reaction in aqueous solution. The absence of a “cage-effect” or adsorption effect for pyridine or pyridinium was found. This suggests that LAPONITE behaves as an inert material on condition that solute adsorption does not occur.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357210","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}
Pub Date : 2024-09-24DOI: 10.1016/j.cplett.2024.141657
Birefringence is a crucial parameter for various advanced optical devices like birefringent crystals, and nonlinear optical materials. In this paper, the electronic structures and optical properties of centrosymmetric BaBiBO4 are investigated using the first-principles method. The results show that BaBiBO4 could be a good birefringent compound whose birefringence is 0.195 @ 1064 nm and 0.266 @ 532 nm. The spin–orbit-coupling effect plays an important role in electronic structures, leading to downshift and band splitting of the conduction band, resulting in a reduced bandgap of 3.32 eV and enhanced birefringence. The projected density of states and real-space atom-cutting results reveal that BiO5 groups with asymmetric distribution of stereochemical active lone pairs and the staggered parallel arrangement of the BO3 groups give the main contribution to birefringence.
{"title":"The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence","authors":"","doi":"10.1016/j.cplett.2024.141657","DOIUrl":"10.1016/j.cplett.2024.141657","url":null,"abstract":"<div><div>Birefringence is a crucial parameter for various advanced optical devices like birefringent crystals, and nonlinear optical materials. In this paper, the electronic structures and optical properties of centrosymmetric BaBiBO<sub>4</sub> are investigated using the first-principles method. The results show that BaBiBO<sub>4</sub> could be a good birefringent compound whose birefringence is 0.195 @ 1064 nm and 0.266 @ 532 nm. The spin–orbit-coupling effect plays an important role in electronic structures, leading to downshift and band splitting of the conduction band, resulting in a reduced bandgap of 3.32 eV and enhanced birefringence. The projected density of states and real-space atom-cutting results reveal that BiO<sub>5</sub> groups with asymmetric distribution of stereochemical active lone pairs and the staggered parallel arrangement of the BO<sub>3</sub> groups give the main contribution to birefringence.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322189","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}
Pub Date : 2024-09-24DOI: 10.1016/j.cplett.2024.141654
Adsorption technology utilizing zeolites as adsorbents is a highly efficient and cost-effective method for controlling the emission of volatile organic compounds (VOCs). Herein, two hierarchical diatomite/FAU-type zeolite composites were synthesized by a seeding-assisted secondary hydrothermal growth method and high-temperature hydrothermal dealumination, respectively. The adsorption properties of the composites for VOCs, such as toluene, ethyl acetate, n-heptane, methanol and acetone, were systematically evaluated. The pseudo-second-order model provided a perfect fit to adsorption kinetics, while the Langmuir model agreed the best with the adsorption isotherms. Furthermore, Dt/USY has remarkable recycling stability even after five regeneration cycles, resulting in outstanding VOCs adsorption efficacy.
{"title":"Synthesis and VOCs adsorption properties of Diatomite/FAU-type zeolite composites","authors":"","doi":"10.1016/j.cplett.2024.141654","DOIUrl":"10.1016/j.cplett.2024.141654","url":null,"abstract":"<div><div>Adsorption technology utilizing zeolites as adsorbents is a highly efficient and cost-effective method for controlling the emission of volatile organic compounds (VOCs). Herein, two hierarchical diatomite/FAU-type zeolite composites were synthesized by a seeding-assisted secondary hydrothermal growth method and high-temperature hydrothermal dealumination, respectively. The adsorption properties of the composites for VOCs, such as toluene, ethyl acetate, n-heptane, methanol and acetone, were systematically evaluated. The pseudo-second-order model provided a perfect fit to adsorption kinetics, while the Langmuir model agreed the best with the adsorption isotherms. Furthermore, Dt/USY has remarkable recycling stability even after five regeneration cycles, resulting in outstanding VOCs adsorption efficacy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357115","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}
Pub Date : 2024-09-24DOI: 10.1016/j.cplett.2024.141653
The CCSD(T)//M06-2X/6–311++G(3df,2p) level of theory was used to build the potential energy surface of the p-toluidine + •OH reaction. The calculated results show that p-CH3-C6H4-•NH is the key product if T=300–2000 K with branching ratios from 50 % to 36 %. At higher temperatures, p-•CH2-C6H4-NH2 prevails with product yield exceeding 34 %. Compared to the C6H5NH2 + •OH reaction, the present reaction is slower; however, it is faster than the reactions of toluene and m-toluidine with •OH radicals. The atmospheric lifetime of p-toluidine, 3.7 h, reveals that this compound can be lost quickly and has an insignificant impact on climate change.
{"title":"Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine","authors":"","doi":"10.1016/j.cplett.2024.141653","DOIUrl":"10.1016/j.cplett.2024.141653","url":null,"abstract":"<div><div>The CCSD(T)//M06-2X/6–311++G(3df,2p) level of theory was used to build the potential energy surface of the p-toluidine + <sup>•</sup>OH<!--> <!-->reaction. The calculated results show that p-CH<sub>3</sub>-C<sub>6</sub>H<sub>4</sub>-<sup>•</sup>NH is the key product if <em>T</em>=300–2000 K with branching ratios from 50 % to 36 %. At higher temperatures, p-<sup>•</sup>CH<sub>2</sub>-C<sub>6</sub>H<sub>4</sub>-NH<sub>2</sub> prevails with product yield exceeding 34 %. Compared to the C<sub>6</sub>H<sub>5</sub>NH<sub>2</sub> + <sup>•</sup>OH reaction, the present reaction is slower; however, it is faster than the reactions of toluene and m-toluidine with <sup>•</sup>OH radicals. The atmospheric lifetime of p-toluidine, 3.7 h, reveals that this compound can be lost quickly and has an insignificant impact on climate change.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142320212","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}
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