Structural Chemistry最新文献_第4页

On substituent effect in 1,n–homodisubstituted polyenes 1,n-homodisubstituted polyenes 中的取代基效应

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-06-10 DOI: 10.1007/s11224-024-02349-7

Marek Graff, Sawomir Ostrowski, Jan Cz. Dobrowolski

{"title":"On substituent effect in 1,n–homodisubstituted polyenes","authors":"Marek Graff, Sawomir Ostrowski, Jan Cz. Dobrowolski","doi":"10.1007/s11224-024-02349-7","DOIUrl":"10.1007/s11224-024-02349-7","url":null,"abstract":"<div>The all-trans and all-cis polyenes homodisubstituted at the ends were calculated at the B3LYP/6-31G** level. The disubstitution gives rise to three end-types of the conformers: trans-trans, trans-cis, and cis-cis, denoted as EE, EZ, and ZZ. The symmetry of the EE or ZZ all-cis isomers depended on the double bond parity. Twelve substituents used: H, BeH, BH2, BF2, Br, CH3, Cl, CN, F, NH2, NO2, OH, and SiH3 were chosen to exhibit different σ- and π-electron donating and electron withdrawing properties. For polyenes composed up to ca. 20 C-atoms, the π-electron donating and withdrawing character of the end groups matters and differently acting substituents play significantly different roles. Unexpectedly, the intramolecular interactions between the substituents and the neighboring chain CH groups near appeared more decisive for the compound’s stability than the substituent electron donating/withdrawing properties. The substituent-chain interplay was consonant in the all-trans and all-cis polyenes. Still, they were always more destabilizing in the latter than in all-trans isomers.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11224-024-02349-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141363776","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Crystal structures and Hirshfeld surface analysis of two inner salts of 3-carboxy-2-(quinolinium-1-ylmethyl)propanoate and 3-(3-carbamoylpyridinium-1-yl)-2-(carboxymethyl)propanoate 3-羧基-2-(喹啉鎓-1-基甲基)丙酸盐和 3-(3-氨基甲酰基吡啶鎓-1-基)-2-(羧甲基)丙酸盐两种内盐的晶体结构和希尔施菲尔德表面分析

IF 1.7 4区化学

Structural Chemistry Pub Date : 2024-06-08 DOI: 10.1007/s11224-024-02341-1

Yutao Chen, Xinyi Hong, Shouwen Jin, Xiaodan Ma, Yangling Ji, Xusen Gong, Ronghui Wu, Daqi Wang

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New push–pull ladder-type chromophores with large hyperpolarizability for nonlinear optical application 用于非线性光学应用的具有大超极化能力的新型推挽梯形发色团

IF 1.7 4区化学

Structural Chemistry Pub Date : 2024-06-05 DOI: 10.1007/s11224-024-02348-8

Hejing Sun

{"title":"New push–pull ladder-type chromophores with large hyperpolarizability for nonlinear optical application","authors":"Hejing Sun","doi":"10.1007/s11224-024-02348-8","DOIUrl":"https://doi.org/10.1007/s11224-024-02348-8","url":null,"abstract":"A novel series of ladder-type chromophores TA0-5 with strong donor and acceptor were designed and theoretically investigated for applications in nonlinear optics. Chromophores TA0-5 possess ladder-type bridges with different fused-ring structures. The influence of varying structures of ladder-type bridges and introduction of strong donor and acceptor on the first hyperpolarizabilities in this innovative push–pull fused system were analyzed by multiple methods, such as (hyper)polarizability density, coupled perturbed Kohn–Sham (CPKS) method, sum-over-states (SOS) model and two states model. Through density of states analysis, TA0–TA5 all show deep HOMO levels and low energy gaps, indicating the excellent air-stable property of them. Through tuning the number of thiophene rings in the bridge and introduction of strong push–pull architecture, the first hyperpolarizabilities of new chromophores are significantly enhanced. Importantly, TA5 exhibits remarkable first hyperpolarizability ( βtot value is 5882.1 × 10−30 esu) in AN. The two-dimensional second-order nonlinear optical (NLO) spectra predicted by the SOS model show the strong NLO responses under external fields. All the designed chromophores exhibit outstanding electro-optical Pockels and optical rectification effects. The results reveal that this new series of push–pull ladder-type chromophores can be high-performance NLO materials and are expected to be prevalent for NLO and optoelectronic application.","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141257598","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

Chérif F. Matta, Lulu Huang, Lou Massa, Quantum crystallography Chérif F. Matta、Lulu Huang、Lou Massa、量子晶体学

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-06-04 DOI: 10.1007/s11224-024-02336-y

Istvan Hargittai

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A Zn(II)-based 1D Coordination Polymer with Adsorption Properties and Hirshfeld Surface Analysis 一种具有吸附特性和 Hirshfeld 表面分析的锌(II)基一维配位聚合物

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-06-04 DOI: 10.1007/s11224-024-02340-2

Safarov Azamat Rasulovich, Ibragimov Aziz Bakhtiyarovich, Ruzmetov Abror Khamidjanovich, Normamatov Adkhamjon Sadullayevich, Yakubov Yuldosh Yusupboyevich, Abdullaev Ahrorjon Khabibjonovich, Adizov Bobirjon Zamirovich, Eshmetov Izzat Dosimbatovich, Muhammad Nadeem Akhtar, Ibragimov Avazbek Bakhtiyarovich, Ashurov Jamshid Mengnorovich

{"title":"A Zn(II)-based 1D Coordination Polymer with Adsorption Properties and Hirshfeld Surface Analysis","authors":"Safarov Azamat Rasulovich, Ibragimov Aziz Bakhtiyarovich, Ruzmetov Abror Khamidjanovich, Normamatov Adkhamjon Sadullayevich, Yakubov Yuldosh Yusupboyevich, Abdullaev Ahrorjon Khabibjonovich, Adizov Bobirjon Zamirovich, Eshmetov Izzat Dosimbatovich, Muhammad Nadeem Akhtar, Ibragimov Avazbek Bakhtiyarovich, Ashurov Jamshid Mengnorovich","doi":"10.1007/s11224-024-02340-2","DOIUrl":"10.1007/s11224-024-02340-2","url":null,"abstract":"<div>A polymeric coordination compound [Zn2(PABA)2(H2O)2Cl2]n (1) (where PABA is para-aminobenzoic acid) has been synthesized and characterized. We examined and explicated the porosity of the compound and employed a low-temperature nitrogen adsorption technique at 77 kelvins. Throughout the experiments, the nitrogen partial pressure ranged from 0.005 to 0.995 P/P0, aligning with the nitrogen adsorption and desorption curves. The surface area (SBET) was found to be 1945.72 m2/g with a micropore area of 361.56 m2/g that ensures the material’s ability to effectively adsorb small molecules. The nitrogen adsorption behavior on this compound is not only facilitates a deeper comprehension of its textural and structural attributes but also unveils potential applications, especially in pharmaceutical domains. Additionally, Hirschfeld surface analysis was performed, yielding interatomic interaction percentages on the Hirschfeld surface.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141257606","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

Counter ions in tuning the extended arrangements of pyrazolone-thiosemicarbazone-based Fe(III) complexes 调节吡唑酮-硫代氨基脲基 Fe(III) 复合物扩展排列的反离子

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-06-03 DOI: 10.1007/s11224-024-02342-0

Tesfay G. Ashebr, Ahlam I. Al-Sulami, Zhifang Ma, Xiao-Lei Li

{"title":"Counter ions in tuning the extended arrangements of pyrazolone-thiosemicarbazone-based Fe(III) complexes","authors":"Tesfay G. Ashebr, Ahlam I. Al-Sulami, Zhifang Ma, Xiao-Lei Li","doi":"10.1007/s11224-024-02342-0","DOIUrl":"10.1007/s11224-024-02342-0","url":null,"abstract":"<div>Herein, we report the syntheses, crystal structures, and magnetic properties of the title compounds [Fe(III)L2]Cl·CH3OH, 1 and [Fe(III)L2]NH(C2H5)3, 2 formulated from pyrazolone-based thiosemicarbazone ligand (L) at room temperature. Structurally, the Fe(III) spin centre was chelated under N2O2S2 coordination environment and then completed by charge-neutralizing counter ions for charge balance, i.e., the anion chloride (Cl−) for 1 and the cation triethylammonium (NH(C2H5)3+) for 2. Interestingly, the counter ions guided extended arrangement facilitated by halogen bonding of the Cl− and hydrogen bonding of the NH(C2H5)3+ were mainly responsible for obtaining the diamond- and hexagonal-shaped spin centre arrangements for 1 and 2, respectively. Magnetic examination revealed that both compounds are high-spin (HS) at all the measurement temperature ranges, and the experimental bond distances (at 300 K) were also in good agreement for the HS state. Strong ligand field chemical modification on the ligand that stabilizes the low spin (LS) state is suggested to realize the spin crossover (SCO) phenomenon. Moreover, further biological and catalytic investigation of the reported new compounds is suggested, as thiosemicarbazone-containing HS metal complexes are good candidates for these applications.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141257318","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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Theoretical study on the conformation and aromaticity of [13] to [33] double-stranded cyclophanes encompassing three benzene subunits 关于包含三个苯亚单位的 [13] 至 [33] 双链环烷的构象和芳香性的理论研究

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-05-30 DOI: 10.1007/s11224-024-02347-9

Mahsa Afshari, Hossein Fallah-Bagher-Shaidaei, Mohammad Nikpassand

{"title":"Theoretical study on the conformation and aromaticity of [13] to [33] double-stranded cyclophanes encompassing three benzene subunits","authors":"Mahsa Afshari, Hossein Fallah-Bagher-Shaidaei, Mohammad Nikpassand","doi":"10.1007/s11224-024-02347-9","DOIUrl":"10.1007/s11224-024-02347-9","url":null,"abstract":"<div>In the present study, conformations and aromaticity of seventeen [13], [23] and [33] double-stranded cyclophanes composed of three benzene moieties were investigated at B3LYP level of density functional theory. The stability of these conformers is different depending on the type of cycloalkane-like cycles formed by (CH2) n bridges and the peripheral benzene rings, and also the curvature of the latter. In [13] cyclophane, this leads to only one conformer containing puckered cyclobutane-like cycle, at an angle of about 37◦. In comparison, in cyclophanes [23] and [33], the corresponding cycles are cyclohexane-like and cyclooctane-like, respectively. While conformer 2a having TB-like cycles is the most stable member of the [23] family, of eight ground-state conformers obtained for [33], 3a with two Chair-Chair-like and one Twist-Chair-like cycles is the most stable one, and 3h with three Twist-Boat-like cycles being 6.5 kcal higher in energy than the former is the least stable member of series. In addition to the conformational analysis, the aromaticity of the series has been assessed using different indexes, including magnetic criteria nucleus-independent chemical shifts (NICS-based) at the cage and at the ring centers, HNMR chemical shift, Magnetic Susceptibility, HOMA and relative energy (RE).</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141197654","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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Electronic structures of two-dimensional π-conjugated boroxine covalent organic frameworks 二维π共轭硼氧共价有机框架的电子结构

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-05-28 DOI: 10.1007/s11224-024-02344-y

Qi Qi, Li Junfeng, Sun Yueming

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Nickel(II) complexes with a tetraazamacrocyclic diene ligand and its isomeric 'ane' forms: Synthesis, characterization, and antibacterial activities 四氮杂环二烯配体及其异构体 "烯 "形式的镍（II）配合物：合成、表征和抗菌活性

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-05-27 DOI: 10.1007/s11224-024-02332-2

Adrity Baidya, Pradip Paul, Saswata Rabi, Avijit Chakraborty, Benu K. Dey, Zinnat A. Begum, Ismail M. M. Rahman, Tapashi Ghosh Roy

{"title":"Nickel(II) complexes with a tetraazamacrocyclic diene ligand and its isomeric 'ane' forms: Synthesis, characterization, and antibacterial activities","authors":"Adrity Baidya, Pradip Paul, Saswata Rabi, Avijit Chakraborty, Benu K. Dey, Zinnat A. Begum, Ismail M. M. Rahman, Tapashi Ghosh Roy","doi":"10.1007/s11224-024-02332-2","DOIUrl":"10.1007/s11224-024-02332-2","url":null,"abstract":"<div>Applications of macrocyclic compounds and their various metal complexes in biological fields have notably increased. Therefore, it is reasonable to synthesize novel macrocyclic compounds and assess their biological properties. In this research, several new Ni(II) complexes were prepared using hexamethyltetraaza macrocycles, and their biological activity was studied. Specifically, a fourteen-membered tetraaza macrocyclic diene ligand in its dihydroperchlorate form, Me6[14]diene⋅2HClO4 (L⋅2HClO4), along with its isomers tet-a and tet-b in their saturated ‘ane’ forms, were employed for complexation with Ni(II) acetate, followed by the addition of NaClO4. The process resulted in the formation of square planar [Ni[(L´)](ClO4)2 (L´ = L, tet-a, or tet-b) and octahedral [Ni(tet-b)(ClO4)2] complexes. Furthermore, axial addition reactions involving SCN–, Cl–, Br–, and I– with [Ni[(L´)](ClO4)2 led to the formation of six-coordinated octahedral complexes, including [Ni(L)(NCS)2], [Ni(tet-a)(NCS)2], [Ni(tet-b)(NCS)2] [Ni(tet-b)Cl2], [Ni(L)Br2], [Ni(tet-b)Br2] and [Ni(tet-b)I2]. Additionally, axial substitution reaction on the complex [Ni(tet-b)(ClO4)2] with SCN– produced a five-coordinated square pyramidal complex, [Ni(tet-b)(NCS)](ClO4). Modern analytical and spectroscopic techniques were used to characterize these complexes. It was observed that these complexes exhibited different geometries and electrolytic properties in different organic solvents where the Ni(II) showed different coordination modes. These complexes also displayed moderate antimicrobial activity against various bacteria.</div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141165831","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

Crystallization of chiral thiourea derivatives of 1-phenylethylamine: transfer of stable motifs from racemic to homochiral environment 1-苯基乙胺手性硫脲衍生物的结晶：从外消旋环境到同手性环境的稳定基团转移

IF 2.1 4区化学

Structural Chemistry Pub Date : 2024-05-25 DOI: 10.1007/s11224-024-02343-z

Lyubov V. Frantsuzova, Daria P. Gerasimova, Kirill E. Metlushka, Elena K. Badeeva, Kristina A. Nikitina, Ruzal G. Zinnatullin, Kamil A. Ivshin, Olga N. Kataeva, Olga A. Lodochnikova

引用次数: 0