Structural Chemistry最新文献_第2页

Conformational analysis of 4,4’-dibromodiphenyl disulfide 4,4′-二溴联苯二硫的构象分析

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-12-21 DOI: 10.1007/s11224-024-02440-z

Natânia E. Rodrigues, Fabiana M. de Carvalho, Lucas A. Zeoly, Sérgio S. Thomasi, Matheus P. Freitas

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A quantum chemical approach to the physical interpretation of the classical substituent effect in the 2,4-diaryl-4H-1,4-thiazine derivatives 用量子化学方法解释 2,4-二芳基-4H-1,4-噻嗪衍生物中经典取代基效应的物理原理

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-12-19 DOI: 10.1007/s11224-024-02438-7

Marta Hoelm, Marcin Jasiński, Marcin Palusiak

{"title":"A quantum chemical approach to the physical interpretation of the classical substituent effect in the 2,4-diaryl-4H-1,4-thiazine derivatives","authors":"Marta Hoelm, Marcin Jasiński, Marcin Palusiak","doi":"10.1007/s11224-024-02438-7","DOIUrl":"10.1007/s11224-024-02438-7","url":null,"abstract":"<div>Substituent effect (SE) significantly influences the electronic structure of molecules. This study focuses on analyzing SEs in the 2,4-diaryl-4H-1,4-thiazine, with a specific emphasis on their impact on aromaticity and reactivity. The density functional theory (DFT) calculations, the harmonic oscillator model of aromaticity (HOMA) index, and frontier molecular orbital analysis are employed to compare SEs at two selected positions, R1 and R2, which correspond to the para positions of two phenyl rings in the parent 2,4-disubstituted-4H-1,4-thiazine. Our investigation reveals that the presence of any substituent (electron-withdrawing or electron-donating) at the R1 position induces more significant changes in the molecule. The correlation between the Hammett constant (R) and HOMA suggests that electron-donating groups at the R1 position activate the heterocyclic ring, leading to decreased aromaticity. These findings offer valuable insights into designing synthesis pathways for thiazine derivatives and other related physical and chemical properties.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 2","pages":"701 - 708"},"PeriodicalIF":2.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143621811","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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Polymorphism of triphenylantimony(V) bis-cumylperoxide 过氧化二甲酰基三苯锑的多态性

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-12-18 DOI: 10.1007/s11224-024-02434-x

Nikita S. Mayorov, Pavel A. Egorov, Alexander G. Medvedev, Alexey A. Mikhaylov, Elena V. Fatyushina, Ivan A. Buldashov, Petr V. Prikhodchenko

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Improved light harvesting with graphene/boron nitride nano-heteroislands: a high-efficiency photosensitizer design 石墨烯/氮化硼纳米异质岛改进光收集：一种高效光敏剂设计

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-12-17 DOI: 10.1007/s11224-024-02437-8

Mohammed A. Al-Seady, Hayder M. Abduljalil, Hussein Hakim Abed, Mudar A. Abdullsatar, Rajaa K. Mohammad, Saif M. Hassan, Osamah J. Al-sareji, Mousumi Upadhyay Kahaly

{"title":"Improved light harvesting with graphene/boron nitride nano-heteroislands: a high-efficiency photosensitizer design","authors":"Mohammed A. Al-Seady, Hayder M. Abduljalil, Hussein Hakim Abed, Mudar A. Abdullsatar, Rajaa K. Mohammad, Saif M. Hassan, Osamah J. Al-sareji, Mousumi Upadhyay Kahaly","doi":"10.1007/s11224-024-02437-8","DOIUrl":"10.1007/s11224-024-02437-8","url":null,"abstract":"<div>Density function theory (DFT) and time-dependent density function theory (TD-DFT) are used to deduce the structural, electronic, and optical characteristics of hexagonal boron nitride (h-BN), graphene/boron nitride (G/h-BN), and defected graphene/boron nitride (R-G/h-BN) nanostructures. Furthermore, parameters of solar cell sensitizer devices, such as the free energy of electron injection (({Delta G}_{Inj.})) and regeneration (({Delta G}_{Reg.})), light harvesting efficiency (LHE), and open circuit voltage (VOC) were computed. Structural calculations revealed the appearance of the Stone–Wales defect when a carbon atom is removed from the center of nanostructures, facilitating faster electron transfer between the nanostructures and the electrolyte. TD-DFT results deduced a red shift in UV–Vis spectrum from (λmax = 213.84 nm) to (λmax = 372.95 nm) when graphene structure was placed at the center of h-BN nanostructure and to ( λmax = 525.12 nm) for the R-G/h-BN. The photonic parameter results indicated that the proposed nanostructures exhibited a high ability to inject an electron into the conduction band minimum of the TiO2 electrode (CBMTiO2). Moreover, the LHE results demonstrated that the G/h-BN nanostructure exhibited a stronger response to incident light (LHE = 92%) compared to other nanostructures. Furthermore, exhibited (({Delta G}_{Inj.}=-6.646 text{eV})) a more negative energy compared to (({Delta G}_{Reg.}=-0.315 text{eV})). The G/h-BN and h-BN nanoislands have suitable stability compared with natural organic, ruthenium, iridium, and platinum complex dyes. Thus, the investigated nanostructures especially h-BN and G/h-BN hold promise for application in solar cell sensitizer devices.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"1067 - 1080"},"PeriodicalIF":2.1,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904693","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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Density functional theory calculations on the ammonia interaction with BmNm (m = 47, 71, and 95) tubular clusters 氨与BmNm （m = 47、71和95）管状团簇相互作用的密度泛函理论计算

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-12-16 DOI: 10.1007/s11224-024-02435-w

Jia-Cong Li, Zhi Li, Shu-qi Yang, Jia-hui Yin, Yuan Hu

{"title":"Density functional theory calculations on the ammonia interaction with BmNm (m = 47, 71, and 95) tubular clusters","authors":"Jia-Cong Li, Zhi Li, Shu-qi Yang, Jia-hui Yin, Yuan Hu","doi":"10.1007/s11224-024-02435-w","DOIUrl":"10.1007/s11224-024-02435-w","url":null,"abstract":"<div>Diameters and structural defects are the important factors that constrain the adsorption characteristics of boron nitride nanotubes. The structures, stabilities, and electronic properties of the NH3BmNm and NH3@BmNm (m = 47, 71, and 95) clusters have been investigated using density functional theory. The results indicate that the H atoms of NH3 prefer to approaching the N atoms at the deficient edges of the BmNm clusters. The NH3 embedded in B71N71 clusters belongs to chemisorption. The NH3@B47N47 clusters exhibit the lowest recovery time (2.822 × 10−15 s), while the NH3@B71N71 clusters exhibit the highest recovery time (9.891 × 10−3 s). The diameters of the NH3BmNm clusters exhibit a limited effect on the charge transfer of the NH3 molecules while those of the NH3@BmNm clusters display an obvious effect on the charge transfer of the NH3 molecules.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"1055 - 1066"},"PeriodicalIF":2.1,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904865","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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Reflections on an unusual career pathway 对一条不同寻常的职业道路的思考

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-12-13 DOI: 10.1007/s11224-024-02433-y

Arthur Greenberg

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Syntheses, crystal structure, and magnetic characterization of two 3d-4f heterometallic coordination polymers: H3O[LnMn2(2,6-dipic)3Ac2(H2O)6]·3H2O (Ln: Ho, Dy) 两种3d-4f异质金属配位聚合物h30o [LnMn2(2,6-dipic)3Ac2(H2O)6]·3H2O （Ln: Ho, Dy）的合成、晶体结构和磁性表征

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-12-13 DOI: 10.1007/s11224-024-02412-3

Xue Huang, Xiaohan Gao, Chenglong Li, Shuai Guo, Xuechuan Lv, Meiqi Guo, Xuemeng Hu

{"title":"Syntheses, crystal structure, and magnetic characterization of two 3d-4f heterometallic coordination polymers: H3O[LnMn2(2,6-dipic)3Ac2(H2O)6]·3H2O (Ln: Ho, Dy)","authors":"Xue Huang, Xiaohan Gao, Chenglong Li, Shuai Guo, Xuechuan Lv, Meiqi Guo, Xuemeng Hu","doi":"10.1007/s11224-024-02412-3","DOIUrl":"10.1007/s11224-024-02412-3","url":null,"abstract":"<div>Two 3d-4f heterometallic coordination polymers H3O[LnMn2(2,6-dipic)3Ac2(H2O)6]·3H2O (Ln: Ho, Dy) were synthesized through hydrothermal synthesis method and characterized by single-crytal X-ray diffraction. The isostructural complexes crystallize in C2/c space group (Ln: Ho, a = 2.22782(10) nm, b = 1.02640(5) nm, c = 2.34038(8) nm, V = 3.6680 (3) nm3, Z = 4) and (Ln: Dy, a = 2.23161(9) nm, b = 1.02809(4) nm, c = 1.79538(7) nm, V = 3.6941 (3) nm3, Z = 4). A special semi-staggered network was constructed by LnIII, MnII ions, and the oxygen atoms on the flat of the a and b axes. From the c-axis direction, the networks were piled up by the π-π force from the coordinated pyridine-2,6-dicarboxylic acid. Magnetic susceptibility measurements were carried out, and the magnetic behavior of the complexes revealed the lack of magnetic coupling and the occurrence of weak antiferromagnetic interactions within the HoIII − HoIII (1) and DyIII − DyIII (2) ions.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"1045 - 1054"},"PeriodicalIF":2.1,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904821","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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Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study 利用Irn （n = 1-3）簇修饰MoSe2单层结构以增强对尼古丁和三甲胺分子的检测：理论研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-12-13 DOI: 10.1007/s11224-024-02424-z

Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Mamata Chahar, Subhash Chandra, Renuka Jyothi S., Lakshay Bareja, Suman Saini, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ali Jobeer, Laith Abualigah

{"title":"Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study","authors":"Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Mamata Chahar, Subhash Chandra, Renuka Jyothi S., Lakshay Bareja, Suman Saini, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ali Jobeer, Laith Abualigah","doi":"10.1007/s11224-024-02424-z","DOIUrl":"10.1007/s11224-024-02424-z","url":null,"abstract":"<div>In this study, the adsorption properties of MoSe2 nanosheets for sensing and trapping nitrogen containing nicotine (NT) and trimethylamine (TMA) molecules were examined through the periodic density functional theory (DFT) calculations. The interaction and sense effect of these molecules on the geometrical and electronic properties of the Ir cluster modified MoSe2 nanosheets are analyzed. The variations in the energy gap after the adsorption of molecules could excellently describe the electrical conductivity of the sensor. Our calculations revealed that Ir binding to the TMo site results in the most energetically stable structure, and also, NT/TMA adsorption on this site presents more stable adsorption complexes. The large concentration of electron density around the attached Ir atom and the newly formed Ir-Se bonds indicates the strong adsorption and connection between them. Based on the provided insights, we can suggest the novel Ir-modified MoSe2 nanosheets as potential sensors of nicotine and trimethylamine molecules.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"1029 - 1043"},"PeriodicalIF":2.1,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904845","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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Spectroscopic study of electronic structure and vibrational properties of all-trans-retinal under solvent polarizability and high-pressure modulation 溶剂极化和高压调制下全反式视网膜电子结构和振动特性的光谱研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-12-09 DOI: 10.1007/s11224-024-02432-z

Emmanuel Tuyizere, Haojia Wang, Rui Liu, Zhiwei Men

{"title":"Spectroscopic study of electronic structure and vibrational properties of all-trans-retinal under solvent polarizability and high-pressure modulation","authors":"Emmanuel Tuyizere, Haojia Wang, Rui Liu, Zhiwei Men","doi":"10.1007/s11224-024-02432-z","DOIUrl":"10.1007/s11224-024-02432-z","url":null,"abstract":"<div>Resonance Raman spectroscopy offers precise insights into the characteristics of the excited and ground-state dynamics, allowing for detailed analysis of electronic structure properties and vibrational information. The resonance Raman spectra of all-trans-retinal (ATR) were studied as a function of high pressure and solvent polarizability using cyclohexane as the solvent. The experimental data showed that high pressure and polarizability affected the electronic structure and vibrational properties of ATR. On this basis, the effects of these two external fields on the stretching vibrational modes of the C–C single and C = C double bonds were investigated. The Raman scattering cross section (RSCS) of the C–C and C = C bonds exhibited blueshifts as the polarizability increased. In the liquid state, the Raman spectra of C–C and C = C bonds exhibit a blueshift, along with a progressive decrease in intensity as pressure increases, and the low-frequency shoulder appeared at approximately 1551 cm−1. In the solid state, the C–C and C = C vibrational modes demonstrate a non-uniform response to high pressure, as evidenced by variations in the slope of the frequency shift versus pressure relationship. In addition, three phases in the pressure range between 0 and 7 GPa were observed. Furthermore, quantum chemical calculations with the density functional theory (DFT) approach used at the B3LYP/6-311G(d,p) theoretical method were successfully employed to explore the structure of the harmonic vibrational modes that cannot be detected by experiments and frontier molecular orbitals (FMOs). This work can help to investigate the impact of external factors on the electronic properties and CC vibrational behavior of linear polyene molecules.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"1015 - 1027"},"PeriodicalIF":2.1,"publicationDate":"2024-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904781","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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Structures, electronic properties, and recovery time of the NO2 adsorbed C3mNm (m = 36 and 48) tubular clusters with different lengths NO2吸附不同长度C3mNm （m = 36和48）管状团簇的结构、电子性质及恢复时间

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-12-07 DOI: 10.1007/s11224-024-02428-9

Zhi Li, Jia-hui Yin, Shu-qi Yang, Yuan Hu, Zhen Zhao

{"title":"Structures, electronic properties, and recovery time of the NO2 adsorbed C3mNm (m = 36 and 48) tubular clusters with different lengths","authors":"Zhi Li, Jia-hui Yin, Shu-qi Yang, Yuan Hu, Zhen Zhao","doi":"10.1007/s11224-024-02428-9","DOIUrl":"10.1007/s11224-024-02428-9","url":null,"abstract":"<div>The structures, electronic properties, and recovery time of the NO2 adsorbed C3mNm (m = 36 and 48) tubular clusters with different lengths have been investigated at PBE level. The results reveal that although the NO2 is adsorbed, the structures of the C108N36 and C144N48 clusters are maintained. The NO2C3mNm clusters with larger lengths are more structurally stable than corresponding NO2C3mNm clusters with shorter lengths. The NO2 embedded in the C3mNm clusters belongs to chemisorption. The recovery time of the NO2 embedded in the C3mNm clusters is long (5.105 × 10−12 s and 4.715 × 10−12 s). However, those of the NO2 embedded in the C3mNm(e2) clusters are very short (1.249 × 10−12 and 1.268 × 10−12 s). The O atoms of the NO2C3mNm clusters obtain a few electrons from the other fragments of the NO2C3mNm clusters except for the NO2 adsorbed on the N and C borders of the C3mNm clusters. The NO2 adsorbed on the different positions of the C3mNm clusters exhibit metallic characteristics and conductivity.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 3","pages":"989 - 1001"},"PeriodicalIF":2.1,"publicationDate":"2024-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904875","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