Structural Chemistry最新文献_第4页

Electronic and optical properties of C60 under the influence of alkali metal injection: A DFT study 碱金属注入对C60电子光学性质影响的DFT研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-11-16 DOI: 10.1007/s11224-024-02417-y

Abdelhafid Najim, Anass Bakour, Omar Bajjou, Younes Chrafih, Khalid Rahmani

{"title":"Electronic and optical properties of C60 under the influence of alkali metal injection: A DFT study","authors":"Abdelhafid Najim, Anass Bakour, Omar Bajjou, Younes Chrafih, Khalid Rahmani","doi":"10.1007/s11224-024-02417-y","DOIUrl":"10.1007/s11224-024-02417-y","url":null,"abstract":"<div>This investigation explores the electronic structures and optical properties of pristine fullerene (C60) and alkali metal-intercalated C60 compounds (X@C60; X = Li, Na, K, Rb, and Cs) using first-principles Density Functional Theory (DFT) calculations. The study is motivated by the growing interest in nanocarbon materials for next-generation optoelectronic devices. We employed the CASTEP code to optimize geometries and calculate electronic and optical properties of C60 and X@C60 structures. The Heyd − Scuseria − Ernzerhof functional (HSE06) was utilized for all computations. Our results demonstrate that the incorporation of a single alkali metal atom into the C60 cage significantly modifies its electronic and optical characteristics. Specifically, we observed alterations in bandgap energy, total density of states (TDOS), absorption coefficient, dielectric function, refractive index, optical conductivity, reflectivity, and loss function of the C60 material post-intercalation. These findings suggest that alkali metal intercalation could serve as an effective strategy for tuning the electronic and optical properties of C60. This approach may offer a novel method for tailoring fullerene-based materials for specific optoelectronic applications.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"887 - 900"},"PeriodicalIF":2.1,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904866","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Exploring catalytic mechanisms: Brønsted acid and supramolecular [Ga4L6]12− in nucleophilic substitution reactions Brønsted酸和超分子[Ga4L6]12−在亲核取代反应中的催化机理研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-11-12 DOI: 10.1007/s11224-024-02413-2

Zhengxu Zhang, Zehua Sun

{"title":"Exploring catalytic mechanisms: Brønsted acid and supramolecular [Ga4L6]12− in nucleophilic substitution reactions","authors":"Zhengxu Zhang, Zehua Sun","doi":"10.1007/s11224-024-02413-2","DOIUrl":"10.1007/s11224-024-02413-2","url":null,"abstract":"<div>Supramolecular catalysis, often considered the mimic of enzymatic catalysis, exhibits the properties of high reactivity and selectivity with various transformations. Bergman demonstrated that the reaction of chiral benzylic ester and methanol with Brønsted acid catalyst in bulk solution proceeded through an SN2 mechanism and generated a chirality-inversed product, while when the reaction occurred with the supramolecular [Ga4L6]12− catalyst, it formed the chirality-retained product. The detailed reaction mechanism as well as the origins of selectivity remains unclear. Therefore, in this work, we have performed a comprehensive theoretical study on the nucleophilic substitution reaction catalyzed by both Brønsted acid and [Ga4L6]12− catalyst. Our calculations are in agreement with the experiment. Detailed analyses indicate that compared to that of a classical SN2 reaction in bulk solution, after the encapsulation of the reactants in [Ga4L6]12−, the same-side nucleophilic attack of the methanol with the leaving group is more favorable than the back-side attack, which is due to more favorable hydrogen bonding interactions and π-π stacking interaction between the reactants and the supramolecular cage. Understanding the mechanism and origins of the stereochemical outcome in the nucleophilic substitution reaction with the supramolecular host–guest catalysis would lead to the development of more efficient and selective transformations.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"389 - 399"},"PeriodicalIF":2.1,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143622191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Contributions to the development of prediction models for the toxicity of ionic liquids 对离子液体毒性预测模型的发展作出贡献

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-11-11 DOI: 10.1007/s11224-024-02411-4

Hayet Abdellatif, Maamar Laidi, Cherif Si-moussa, Abdeltif Amrane, Imane Euldji, Widad Benmouloud

{"title":"Contributions to the development of prediction models for the toxicity of ionic liquids","authors":"Hayet Abdellatif, Maamar Laidi, Cherif Si-moussa, Abdeltif Amrane, Imane Euldji, Widad Benmouloud","doi":"10.1007/s11224-024-02411-4","DOIUrl":"10.1007/s11224-024-02411-4","url":null,"abstract":"<div>Ionic liquids (ILs) are a class of compounds with unique properties that make them highly valuable in various industrial and chemical processes, but their toxicity poses significant challenges for widespread use. This study investigates the prediction of the toxicity of ILs through quantitative structure–toxicity relationship (QSTR) modeling using a support vector machine (SVM) model enhanced with various optimization algorithms. A dataset comprising 304 ILs with toxicity measured in the leukemia rat cell line (IPC-81) and an additional 14 external validation points was employed. The model uses 13 molecular descriptors. Three optimization algorithms were constructed and evaluated: dragonfly algorithm (DA), moth–flame optimization (MFO), and gray wolf optimizer (GWO). Among them, the DA-optimized SVM model demonstrated superior predictive performance with a correlation coefficient (R) of 0.9871, a coefficient of determination (R2) of 0.9742, a root mean square error (RMSE) of 0.1787, and a mean squared error (MSE) of 0.0625. Additionally, the arithmetic residuals in K-groups analysis (ARKA) method was applied to reduce the dimensionality of the dataset and identify activity cliffs, areas where small changes in molecular structure result in significant shifts in toxicity. However, the DA-SVM model using the original 13 descriptors provided superior predictive accuracy compared to the ARKA-based model. The high predictive accuracy of the DA-optimized SVM model underscores its potential as a robust tool for QSTR modeling and for assessing the toxicity of ionic liquids.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"865 - 886"},"PeriodicalIF":2.1,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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How physicists became biologists 物理学家如何成为生物学家

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-11-08 DOI: 10.1007/s11224-024-02400-7

Istvan Hargittai

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Eugene Garfield (1925 − 2017)—a high-impact information scientist 尤金·加菲尔德(1925 - 2017)-高影响力的信息科学家

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-11-07 DOI: 10.1007/s11224-024-02410-5

Istvan Hargittai

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A theoretical approach on adsorption and detection of Ni and Co ions by applying the B3S monolayer B3S单层膜吸附和检测Ni、Co离子的理论研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-11-05 DOI: 10.1007/s11224-024-02407-0

Wilian Marcelo Bravo Morocho, Riyadh Abdulkareem, Sabrean Farhan Jawad, Mandeep Kaur, Anmar Ghanim Taki, Abdulkareem Mahdy, Manmeet Singh, Salima B. Alsaadi, Ahmed Elawady

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Theoretical investigation of the adsorption performance of Au-functionalized MoTe2 nanosheets for sensing S containing hydroxymethanesulfonate and thiophenol molecules 金功能化MoTe2纳米片对含羟基甲磺酸盐和噻吩分子S的吸附性能的理论研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-11-05 DOI: 10.1007/s11224-024-02396-0

Farag M. A. Altalbawy, Ali Fawzi Al-Hussainy, Suhas Ballal, Mekha Monsi, Chakshu Walia, G. V. Siva Prasad, Masar Almuttairi, Karar R. Al-Shami, Marwa Akram Nafea, Ahmed Mohsin Alsayah

{"title":"Theoretical investigation of the adsorption performance of Au-functionalized MoTe2 nanosheets for sensing S containing hydroxymethanesulfonate and thiophenol molecules","authors":"Farag M. A. Altalbawy, Ali Fawzi Al-Hussainy, Suhas Ballal, Mekha Monsi, Chakshu Walia, G. V. Siva Prasad, Masar Almuttairi, Karar R. Al-Shami, Marwa Akram Nafea, Ahmed Mohsin Alsayah","doi":"10.1007/s11224-024-02396-0","DOIUrl":"10.1007/s11224-024-02396-0","url":null,"abstract":"<div>In the present paper, the density functional theory approach was exploited to investigate the significant interaction between S containing hydroxymethanesulfonate (HMS-CH3O4S) and thiophenol molecules and Au-decorated MoTe2 monolayers. The hollow site of the MoTe2 strongly seizes the adsorbed Au adatom with the considerable binding energy of − 1.46 eV. Atomically relaxed geometries and electronic characteristics of the pure and Au-decorated MoTe2 were explored. The calculated magnetic moment of 0.76 μB for Au-MoTe2 monolayer manifests the magnetic state induced by Au binding in the MoTe2 structure. Besides, the electronic band gap of 0.98 eV after Au binding represents the improved conductivity for Au-MoTe2 monolayer. HMS-CH3O4S and thiophenol interaction above the Au-decorated MoTe2 were explored to develop insights of adsorption energies, distances, charge transfers and so on. MoTe2 monolayers decorated with Au atoms show stronger adsorption tendency towards HMS-CH3O4S and Thiophenol detection than the intrinsic monolayers. This work delivers theoretical basis of imminent utilization of a unique and highly effective sensors for detecting HMS-CH3O4S and Thiophenol molecules in the atmosphere.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"851 - 864"},"PeriodicalIF":2.1,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Synthesis, crystal structure, and computational studies of (E)-N, N′-ethylene-1,2-diamino-bis(N, N-dimethylbut-2-enamide) (E)-N, N ' -乙烯-1,2-二氨基双（N， N-二甲基丁-2-氨基酰胺）的合成、晶体结构和计算研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-11-05 DOI: 10.1007/s11224-024-02382-6

M. Ganesan, A. Ayyappan, S. Arockiasamy

{"title":"Synthesis, crystal structure, and computational studies of (E)-N, N′-ethylene-1,2-diamino-bis(N, N-dimethylbut-2-enamide)","authors":"M. Ganesan, A. Ayyappan, S. Arockiasamy","doi":"10.1007/s11224-024-02382-6","DOIUrl":"10.1007/s11224-024-02382-6","url":null,"abstract":"<div>The compound (E)-N, N′-ethylene-1,2-diamino-bis(N, N′-dimethylbut-2-enamide) was synthesized by a reaction between N, N′-dimethylacetoacetamide and ethylenediamine in a methanolic medium. The Schiff base compound was characterized by infrared (IR) spectroscopy, mass spectrometry (MS), thermogravimetry (TG), and single-crystal X-ray diffraction (XRD). The compound was crystallized in a triclinic crystal system with a space group of P-1. The amine functional group (-C=N-) was confirmed by the band at 1592 cm−1 in its IR spectrum. The compound is thermally stable from 40 to 203 °C losing only 1.4% of its weight. The thermogram (TG) indicated the absence of any water of hydration or lattice water. It melts in the range of 166–169 °C. The compound exhibits keto-enol tautomerism with a zwitterionic structure. The non-covalent interactions (NCI) were studied by various computational methods such as Hirshfeld surface analysis, NCI plot, and scatter graph (RDG vs sign (λ2)ρ). The major contributors to the Hirshfeld surface (HS) contacts are H---H (71%), O---H (11.7%), and C---H (12.2%). The crystal parameters are as follows: a = 6.3623(4) Å, b = 6.5585(4) (8) Å, c = 10.8135(7) Å, Z = 4, R1 = 0.0610, wR2 = 0.1447, α = 98.16 (4)°, β = 95.86(4)°, γ = 117.63(4)°.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"835 - 849"},"PeriodicalIF":2.1,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties Sn(BH4)2最低能结构及其电子性质的预测

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-11-04 DOI: 10.1007/s11224-024-02409-y

Junlin Wu, Li Ma, Jiang Liu, Hongshan Chen, Xiaofeng Chen, Sa Zhang, Xiaoxia Wang

{"title":"Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties","authors":"Junlin Wu, Li Ma, Jiang Liu, Hongshan Chen, Xiaofeng Chen, Sa Zhang, Xiaoxia Wang","doi":"10.1007/s11224-024-02409-y","DOIUrl":"10.1007/s11224-024-02409-y","url":null,"abstract":"<div>The stability of borohydrides M(BH4)n is related to the electron donor properties of metal atoms M. The binding strength of hydrogen is dominated by the B-H bonds in borohydrides M(BH4)n. The crystal structures of Sn(BH4)2 are determined by using the particle-swarm optimization algorithm combined with the density functional theory, and the stabilities and electronic properties are systematically compared with Sn(BH4)4 and M(BH4)2 (M = Mg, Ca). The stability and charge transfer of metal cations Mn+ to BH4− anions is the minimum for Sn(BH4)2. The B-H covalent interactions in Sn(BH4)2 are stronger than that in α-Sn(BH4)4 and M(BH4)2 (M = Mg, Ca), and the M-H covalent interactions in α-Sn(BH4)2 are weaker than that in α-Sn(BH4)4 and slightly stronger than that in M(BH4)2 (M = Mg, Ca).</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"817 - 823"},"PeriodicalIF":2.1,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904799","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 structure of 3-cyano-4-azido-1,2,5-oxadiazole 2-oxide studied by means of gas electron diffraction and quantum chemical calculations 用气体电子衍射和量子化学计算方法研究了3-氰-4-叠氮-1,2,5-恶二唑2-氧化物的分子结构

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-11-04 DOI: 10.1007/s11224-024-02403-4

N. V. Lobanov, A. N. Rykov, A. V. Stepanova, D. A. Kalugin, A. A. Larin, L. L. Fershtat, I. F. Shishkov

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