European journal of chemistry (Print)最新文献_第3页

A hydroxypropiophenone-based fluorescent probe for the selective determination of Al(III) ions in aqueous ethanol 基于羟基丙烯酮的荧光探针选择性测定乙醇水溶液中Al(III)离子

European journal of chemistry (Print) Pub Date : 2023-03-31 DOI: 10.5155/eurjchem.14.1.99-108.2360

Chandni Singh, D. Singh, S. Singh, R. Dwivedi, Ashish Kumar Singh, V. Singh

{"title":"A hydroxypropiophenone-based fluorescent probe for the selective determination of Al(III) ions in aqueous ethanol","authors":"Chandni Singh, D. Singh, S. Singh, R. Dwivedi, Ashish Kumar Singh, V. Singh","doi":"10.5155/eurjchem.14.1.99-108.2360","DOIUrl":"https://doi.org/10.5155/eurjchem.14.1.99-108.2360","url":null,"abstract":"In this work, we have synthesized a novel dihydrazone-based fluorescent probe N'1,N'2-bis{1-(2-hydroxyphenyl)propylidene}oxalohydrazide (H2hpoh)for Al3+ ions by a simple condensation reaction. The prepared organic probe has been characterized by different physicochemical and spectroscopic techniques. The single-crystal structure of the receptor has also been reported. Crystal data for C20H22N4O4: monoclinic, space group P21/c (no. 14), a = 6.0747(15) Å, b = 11.621(5) Å, c = 13.453(4) Å, β = 94.61(3)°, V = 946.6(5) Å3, Z = 2, T = 293(2) K, μ(MoKα) = 0.096 mm-1, Dcalc = 1.342 g/cm3, 4046 reflections measured (6.076° ≤ 2Θ ≤ 58.05°), 2149 unique (Rint = 0.0876, Rsigma = 0.2223) which were used in all calculations. The final R1 was 0.0972 (I > 2σ(I)) and wR2 was 0.2316 (all data). The ethanolic aqueous solution of the probe shows enhanced fluorescence in the presence of Al3+ ions, whereas no appreciable change in the spectral pattern is observed in the presence of other cations, i.e., Na+, K+, Ca2+, Ba2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, Cr3+, Cd2+ and Hg2+. The binding mode of the receptor with Al3+ ions was studied using various spectral titration techniques such as UV-visible, fluorescence, and 1H NMR. The receptor acts as a dibasic hexadentate ligand and interacts with two Al3+ ions with a high binding constant KB = 8.99×1010 1/M. The lowest detection limit for the Al3+ complex of H2hpoh was determined to be 7.8×10−5 M. With the help of DFT calculations, the mechanism of fluorescence enhancement has been explained.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46990898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, crystal structure, DFT/HF, Hirshfeld surface, and molecular docking analysis of 4-(tert-butyl)-4-nitro-1,1-biphenyl 4-（叔丁基）-4-硝基-1,1-联苯的合成、晶体结构、DFT/HF、Hirschfeld表面和分子对接分析

European journal of chemistry (Print) Pub Date : 2023-03-31 DOI: 10.5155/eurjchem.14.1.90-98.2386

Neha Kumari, Ruchika Sharma, Archana Yadav, S. A. Sankpal, J. M. Raj, S. Murugavel, R. Kant

{"title":"Synthesis, crystal structure, DFT/HF, Hirshfeld surface, and molecular docking analysis of 4-(tert-butyl)-4-nitro-1,1-biphenyl","authors":"Neha Kumari, Ruchika Sharma, Archana Yadav, S. A. Sankpal, J. M. Raj, S. Murugavel, R. Kant","doi":"10.5155/eurjchem.14.1.90-98.2386","DOIUrl":"https://doi.org/10.5155/eurjchem.14.1.90-98.2386","url":null,"abstract":"4-(tert-Butyl)-4-nitro-1,1-biphenyl has been synthesized, and its structure has been characterized by using some spectroscopic and single-crystal X-ray diffraction techniques. It crystallizes in a monoclinic crystal system with space group P21/n and unit cell parameters: a = 6.4478(3) Å, b = 9.2477(4) Å, c = 23.4572(9) Å, β = 95.114(4)°, V = 1393.11(10) Å3, Z = 4. The molecular structure has been solved by using the intrinsic phasing method. The crystal structure is stabilized by C-H···O interactions. Computational studies were performed using density functional theory (DFT) and Hartree-Fock (HF) methods. The optimized geometry obtained from DFT and HF in the gas phase was compared with solid-phase experimental data retrieved from single-crystal X-ray diffraction results. Frontier molecular orbitals, such as the HOMO/LUMO energy gap, the molecular electrostatic potential, and Mulliken atomic charges, have been investigated. The HOMO LUMO energy gap of 3.97 eV indicates that the molecule is soft and highly reactive. The Hirshfeld surface analysis and their associated fingerprint plots have been used to quantitatively validate the interactions. Further insilico molecular docking studies have been performed with the molecular target Type-II topoisomerase (PDB ID: 1JIJ) and their results suggest that 4-(tert-butyl)-4-nitro-1,1-biphenyl could be considered an anticancer drug.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42419814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, crystal structure, DFT and Hirshfeld surface analysis of 4-fluoro-N-(1,3-dioxoisoindolin-2-yl)benzamide 4-氟-N-（1,3-二氧杂吲哚-2-基）苯甲酰胺的合成、晶体结构、DFT和Hirschfeld表面分析

European journal of chemistry (Print) Pub Date : 2023-03-31 DOI: 10.5155/eurjchem.14.1.1-8.2335

Elancheran Ramakrishnan, B. Karthikeyan, S. Srinivasan, K. Krishnasamy, S. Kabilan

{"title":"Synthesis, crystal structure, DFT and Hirshfeld surface analysis of 4-fluoro-N-(1,3-dioxoisoindolin-2-yl)benzamide","authors":"Elancheran Ramakrishnan, B. Karthikeyan, S. Srinivasan, K. Krishnasamy, S. Kabilan","doi":"10.5155/eurjchem.14.1.1-8.2335","DOIUrl":"https://doi.org/10.5155/eurjchem.14.1.1-8.2335","url":null,"abstract":"The 4-fluoro-N-(1,3-dioxoisoindolin-2-yl)benzamide was synthesized by the reaction of 4-fluorobenzohydrazide with phthalic anhydride in acetic acid. The compound was characterized by analytical instruments like FT-IR and NMR. The three-dimensional structure of the title compound was further confirmed by single-crystal X-ray diffraction study. In addition to the experimental study, theoretical calculations were performed to explore the molecular structure in order to analyze experimental and theoretical findings. The title compound crystallizes in the monoclinic space group P21/n as determined by the X-ray diffraction investigation, crystal data for C15H9FN2O3·H2O: a = 14.094(6) Å, b = 7.248(3) Å, c = 14.517(6) Å, β = 105.116(14)°, V = 1431.6(10) Å3, Z = 4, T = 298(2) K, μ(MoKα) = 0.112 mm-1, Dcalc = 1.402 g/cm3, 37521 reflections measured (4.684° ≤ 2Θ ≤ 60.6°), 4225 unique (Rint = 0.0517, Rsigma = 0.0311) that were used in all calculations. The final R1 was 0.0537 (I > 2σ(I)) and wR2 was 0.1501 (all data). The N-H···O and O-H···O hydrogen bonds linking molecules in the crystal form a three-dimensional framework structure. The electronic states and molecular properties of the title compound were determined using computational studies, like density functional theory and Hirshfeld surface analysis.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45408151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 6

Metal(II) triazole complexes: Synthesis, biological evaluation, and analytical characterization using machine learning-based validation 金属(II)三唑配合物:合成、生物评价和基于机器学习验证的分析表征

European journal of chemistry (Print) Pub Date : 2023-03-31 DOI: 10.5155/eurjchem.14.1.155-164.2396

Muhammad Yousaf Arshad, Aqsa Rashid, Faisal Mahmood, Salaha Saeed, Anam Suhail Ahmed

{"title":"Metal(II) triazole complexes: Synthesis, biological evaluation, and analytical characterization using machine learning-based validation","authors":"Muhammad Yousaf Arshad, Aqsa Rashid, Faisal Mahmood, Salaha Saeed, Anam Suhail Ahmed","doi":"10.5155/eurjchem.14.1.155-164.2396","DOIUrl":"https://doi.org/10.5155/eurjchem.14.1.155-164.2396","url":null,"abstract":"The synthesis of many transition metal complexes containing 3,5-diamino-1,2,4-triazole (Hdatrz) as a ligand with different counter anions Br⎺, Cl⎺, ClO4⎺ and SO42- has been studied extensively, but the chemistry of transition metal nitrate and acetate compounds and their reactivity are relatively unexplored. In this research work, two new series of metal(II) complexes (M = Ni, Co, and Zn) {[Ni3(Hdatrz)6(H2O)6](NO3)6 (1), [Co3(Hdatrz)6(H2O)6](NO3)6 (2), [Zn3(Hdatrz)6(H2O)6](NO3)6 (3), [Ni3(Hdatrz)6(H2O)6](OAc)6 (4), [Co3(Hdatrz)6(H2O)6] (OAc)6 (5) and [Zn3(Hdatrz)6(H2O)6](OAc)6 (6)} have been synthesized. These synthesized complexes were characterized by various physicochemical techniques such as UV-vis spectroscopy, Fourier transform infrared spectroscopy, and magnetic susceptibility measurements. All six complexes were found to be trinuclear and bridged through the Hdatrz ligand. Spectral data suggested a distorted octahedral environment around the central metal ions in these complexes. It also revealed that the NH and OH groups are involved in hydrogen bonding. These complexes were tested against the fungal strains Colletotrichum gloeosporioides and Aspergillus niger. These synthesized complexes have not been observed to have antifungal activities. The machine learning K-nearest neighbours evaluates the analytical characteristics and solubility behavior of the metal complexes. Machine learning models provide results with 75% precision.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43521015","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 5

Quinoline analogue as a potential inhibitor of SARS-CoV-2 main protease: ADMET prediction, molecular docking and dynamics simulation analysis 喹啉类似物作为严重急性呼吸系统综合征冠状病毒2型主要蛋白酶的潜在抑制剂：ADMET预测、分子对接和动力学模拟分析

European journal of chemistry (Print) Pub Date : 2023-03-31 DOI: 10.5155/eurjchem.14.1.30-38.2350

Praveen Kumar, S. S. Mahantheshappa, S. Balasubramaniyan, N. Satyanarayan, R. Achur

{"title":"Quinoline analogue as a potential inhibitor of SARS-CoV-2 main protease: ADMET prediction, molecular docking and dynamics simulation analysis","authors":"Praveen Kumar, S. S. Mahantheshappa, S. Balasubramaniyan, N. Satyanarayan, R. Achur","doi":"10.5155/eurjchem.14.1.30-38.2350","DOIUrl":"https://doi.org/10.5155/eurjchem.14.1.30-38.2350","url":null,"abstract":"The novel coronavirus (COVID-19) has triggered a major human turmoil worldwide by posing challenges regarding infection prevention, disease diagnosis, and treatment. Several drugs including remdesivir (RDV), hydroxychloroquine (HCQ), and others are being used to treat COVID-19, although these are not specifically proven drugs. Thus, it is very critical to understand COVID-19 drug targets and their interactions with candidate drugs. Here, we attempted in silico screening of ten quinoline analogs (Q1-Q10) against the five main proteases of SARS-CoV-2 by docking and dynamics analysis. The prediction of the ADMET profile showed that the best docked quinolines are safe and possess drug-like properties. The molecular interaction and binding affinity of these small molecules were determined with respect to the five protease (Mpro) targets of SARS-CoV-2 (PDB ID: 6LU7, 6W63, 6M03, 6Y84 and 6YB7). The study indicated that the quinoline ligands Q4, Q5, Q6, Q7, Q8, Q9, and Q10as probable inhibitors against SARS-CoV-2 Mpro and showed favorable binding interaction with the amino acid Glu166 of 6Y84, 6LU7and 6M03. Furthermore, Q9 has a highly significant docking score and binding affinity with all fiveCOVID-19 receptors having a minimum of two H-bonds, which is remarkable compared to HCQ, RDV, and other quinolines. The dynamics simulation analysis of this potent drug candidate Q9 with 6LU7 indicated high stability of the complex. In conclusion, our findings indicate that all of these quinolines in general possess good binding affinity and Q9 can serve as a good quinoline scaffold for the design of new antiviral agents to target the active site of SARS-CoV-2 MPro.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49534148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Spectroscopic study of solvent effects on the electronic absorption spectra of morpholine and its complexes 溶剂对啉及其配合物电子吸收光谱影响的光谱研究

European journal of chemistry (Print) Pub Date : 2023-03-31 DOI: 10.5155/eurjchem.14.1.53-64.2365

M. Masoud, A. Ali, G. S. Elasala, Rehab E. Elwardany

{"title":"Spectroscopic study of solvent effects on the electronic absorption spectra of morpholine and its complexes","authors":"M. Masoud, A. Ali, G. S. Elasala, Rehab E. Elwardany","doi":"10.5155/eurjchem.14.1.53-64.2365","DOIUrl":"https://doi.org/10.5155/eurjchem.14.1.53-64.2365","url":null,"abstract":"The electronic absorption spectra of morpholine and its five morpholine complexes have been studied in different solvents of various polarities. The regression and correlation coefficients have been calculated with the SPSS program. Solvation energy relationships were deduced from spectral shifts and correlated with solvent parameters α (solvent hydrogen bond donor acidity), β (solvent hydrogen bond acceptor basicity), and π* (dipolarity/polarizability). The percentage contributions of the calculated solvatochromic parameters show that classic solvation effects play a major role in explaining the spectral shifts in all investigated complexes. The blue shift of [Fe(MOR)3Cl3]·4H2O, [Ni(MOR)4Cl2]·4H2O, and [Cu(MOR)4Cl2]·6H2O complexes is due to the formation of hydrogen bonds, which suggests the stabilization of the ground electronic state compared with the excited state. [CuNi(MOR)2Cl4]·4H2O and [CuZn(MOR)3Cl4]·2H2O are mixed metal complexes that suffer a red shift due to the solute-solvent interactions, which causes stabilization of the excited solute state with increasing solvent polarity. The bands are affected by specific solute-solvent interactions including hydrogen bond donor ability (acidity) and hydrogen bond acceptor ability (basicity) and nonspecific solute-solvent interactions including electromagnetic interaction between the dipole moments of solute and polar solvents.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41956223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comparative chemical composition and pesticidal evaluation of Acorus calamus accessions collected from different geographical locations 不同地理位置菖蒲材料化学成分比较及杀虫效果评价

European journal of chemistry (Print) Pub Date : 2023-03-31 DOI: 10.5155/eurjchem.14.1.129-143.2387

Tisha Joshi, Kirti Nagarkoti, Navadha Joshi, A. Rawat, O. Prakash, Ravendra Kumar, R. Srivastava, Satya Kumar, S. Rawat, D. Rawat

{"title":"Comparative chemical composition and pesticidal evaluation of Acorus calamus accessions collected from different geographical locations","authors":"Tisha Joshi, Kirti Nagarkoti, Navadha Joshi, A. Rawat, O. Prakash, Ravendra Kumar, R. Srivastava, Satya Kumar, S. Rawat, D. Rawat","doi":"10.5155/eurjchem.14.1.129-143.2387","DOIUrl":"https://doi.org/10.5155/eurjchem.14.1.129-143.2387","url":null,"abstract":"The objectives of the present study were to investigate the phytochemical composition of essential oils (EO) from rhizomes of Acorus calamus collected from Jorhat, Assam; Munsyari and Pantnagar, Uttarakhand, India. EOs were studied for different pesticidal activities viz; nematicidal, insecticidal, and herbicidal activity. To study the synergistic effect of EOs on pesticidal activity, four combinations of EOs were prepared. Phenylpropanoids with β-asarone as the main compound were identified in all collections with varying percentages. Its contribution was found to be 85.8% in Munsyari EOs followed by 74.3% in Pantnagar and 62.6% in Assam collections. All EOs exhibited dose-dependent in vitro nematicidal activity against Meloidogyne incognita in terms of immobility and inhibition of egg hatching. The activity was observed as maximum in the EO combination of all three collections (1:1:1) whereas minimum in the Assam collections. In insecticidal activity against Lipaphis erysimi and Selepa celtis, maximum mortality was observed in Munsyari collections. The oils were assessed for sprout inhibition activity in terms of seed germination inhibition, coleoptile growth of the shoot and root against Raphanus raphanistrum. Maximum seed germination inhibition, % shoot, and root growth inhibition were found in all collections EO combinations. To predict the possible mode of action and the structure-activity relationship between major compounds of EOs and biological activities, in silico molecular docking and ADME/Tox studies were performed. The docking results revealed the mode of action of proteins of insects, nematodes, and weeds and were found in support of in vitro experiments. The study may be helpful for the development of herbal-based pesticides after proper clinical trials.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47653762","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Biogenic synthesis of selenium nanoparticles using Hibiscus esculentus L. extract: Catalytic degradation of organic dye and its anticancer, antibacterial and antifungal activities 木槿提取物生物合成硒纳米粒子：有机染料的催化降解及其抗癌、抗菌和抗真菌活性

European journal of chemistry (Print) Pub Date : 2023-03-31 DOI: 10.5155/eurjchem.14.1.144-154.2401

M. Ebrahimzadeh, Mina Moradsomarein, Fatemeh Sadeghi Lalerdi, S. R. Alizadeh

{"title":"Biogenic synthesis of selenium nanoparticles using Hibiscus esculentus L. extract: Catalytic degradation of organic dye and its anticancer, antibacterial and antifungal activities","authors":"M. Ebrahimzadeh, Mina Moradsomarein, Fatemeh Sadeghi Lalerdi, S. R. Alizadeh","doi":"10.5155/eurjchem.14.1.144-154.2401","DOIUrl":"https://doi.org/10.5155/eurjchem.14.1.144-154.2401","url":null,"abstract":"In this work, we develop the synthesis of selenium nanoparticles (B@SeNPs) using a green method using the aqueous extract of Hibiscus esculentus L. Various techniques were used to characterize bio-synthesized B@SeNPs. The mixture color was clearly changed to reddish at 45-50 °C and the extract pH = 6. According to Fourier transform infrared spectroscopy (FT-IR), the B@SeNPs were produced, capped, and stabilized using biomolecules found in plant extracts. The energy dispersive X-ray (EDX) analysis profile revealed an atomic Se signal (1.39 mV). The powder X-ray diffraction (PXRD) pattern confirmed the hexagonal phase crystalline form of B@SeNPs. The zeta potential for SeNPs was determined to be -51.3 mV. Scanning electron microscope (SEM) and transmission electron microscopy (TEM) micrographs revealed spherical Se particles with sizes of roughly 62 nm. Furthermore, B@SeNPs can degrade methylene blue dye by 98.3% at 21 min with a rate constant of 0.1023 min-1 in the presence of NaBH4. In biological evaluation, the synthesized nanoparticles have been proven to be effective against two human cancers (AGS and MCF-7 cells) with IC50 values of 20.46 and 88.43 µg/mL, respectively. Additionally, B@SeNPs showed high safety in the Beas cell line (normal) at 123 µg/mL as the highest concentration. The biofabricated SeNPs had a moderate antibacterial effect against ATCC and multidrug-resistant clinical isolates. They had no antifungal activity against the tested fungus strains except C. albicans (IFRC 1873), with a MIC value of 138.75 µg/mL. Finally, the green-synthesized B@SeNPs could be a contender for further testing as a chemotherapeutic agent in the treatment of some human cancers.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48233158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Synthesis and crystal structure of the copper (II) carboxylate with 2,2-bipyridine, [Cu(4-mba)2(bipy)(H2O)] 2,2-联吡啶[Cu（4-mba）2（bipy）（H2O）]羧酸铜（II）的合成和晶体结构

European journal of chemistry (Print) Pub Date : 2023-03-31 DOI: 10.5155/eurjchem.14.1.109-113.2390

S. D. Kanmazalp, A. Qadir, N. Dege

{"title":"Synthesis and crystal structure of the copper (II) carboxylate with 2,2-bipyridine, [Cu(4-mba)2(bipy)(H2O)]","authors":"S. D. Kanmazalp, A. Qadir, N. Dege","doi":"10.5155/eurjchem.14.1.109-113.2390","DOIUrl":"https://doi.org/10.5155/eurjchem.14.1.109-113.2390","url":null,"abstract":"The new Cu(II) carboxylate complex, aqua(2,2'-bipyridine-κ2N,N')bis(4-methylbenzoato-κO)copper(II) [Cu(4-mba)2(bipy)(H2O)] (4-mba: 4-methylbenzoate, bipy: 2,2'-bipyridine) was synthesized, and the molecular structure of the complex was characterized by the single crystal X-ray diffraction technique. The X-ray diffraction analysis indicated that the asymmetric unit comprises an independent molecule. Crystal data for [Cu(4-meb)2(2,2-bipy)(H2O)]: Triclinic, space group P-1 (no. 2), a = 7.0452(13) Å, b = 11.260(2) Å, c = 16.635(3) Å, α = 103.543(7)°, β = 91.002(7)°, γ = 104.106(6)°, V = 1240.4(4) Å3, Z = 2, T = 296 K, μ(MoKα) = 0.918 mm-1, Dcalc = 1.360 g/cm3, 51364 reflections measured (5.054° ≤ 2Θ ≤ 57.38°), 6258 unique (Rint = 0.0398, Rsigma = 0.0284) which were used in all calculations. The final R1 was 0.0392 (I > 2σ(I)) and wR2 was 0.1021 (all data). The Cu(II) ion was found to be coordinated with two nitrogen atoms of the 2,2'-bipyridine ligand, two oxygen atoms of the 4-methyl benzoate molecule, and one oxygen atom of the aqua ligand. In the three-dimensional supramolecular architecture, molecules are connected through pairs of O-H···O and C-H···O intermolecular interactions, consisting of chains. The molecule also demonstrates Cg···Cg intermolecular interactions between six-membered rings of 2,2'-bipyridine.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48436095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular and crystal structure characteristics of 2-phenylaminotetrahydro-1,3-thiazepine hydrochloride and 2-phenyliminohexahydro-1,3-thiazepine 2-苯基氨基四氢-1,3-噻嗪平盐酸盐和2-苯基亚氨基六氢-1,3-硫嗪平的分子和晶体结构特征

European journal of chemistry (Print) Pub Date : 2023-03-31 DOI: 10.5155/eurjchem.14.1.9-15.2345

Mukhriddin Umirov, A. Eshimbetov, J. Ashurov, K. Turgunov, Khamid Khodjaniyazov

{"title":"Molecular and crystal structure characteristics of 2-phenylaminotetrahydro-1,3-thiazepine hydrochloride and 2-phenyliminohexahydro-1,3-thiazepine","authors":"Mukhriddin Umirov, A. Eshimbetov, J. Ashurov, K. Turgunov, Khamid Khodjaniyazov","doi":"10.5155/eurjchem.14.1.9-15.2345","DOIUrl":"https://doi.org/10.5155/eurjchem.14.1.9-15.2345","url":null,"abstract":"The current research includes the synthesis and crystallographic characterization of 2-phenylaminotetrahydro-1,3-thiazepine hydrochloride (HPAT) and 2-phenyliminohexa- hydro-1,3-thiazepine (PIT) compounds. 2-Phenylaminotetrahydro-1,3-thiazepine hydro-chloride was synthesized by cyclization of 1-(4-hydroxybutyl)-3-phenylthiourea in an acidic condition. The second compound, 2-phenyliminohexahydro-1,3-thiazepine, was obtained by neutralizing 2-phenylaminotetrahydro-1,3-thiazepine hydrochloride with sodium hydrocarbonate. Both compounds were characterized by the single-crystal X-ray diffraction method. Crystal data for C11H17N2OClS (HPAT): orthorhombic, space group P212121 (no. 19), a = 4.97183(14) Å, b = 15.1169(4) Å, c = 17.7376(5) Å, V = 1333.14(6) Å3, Z = 4, μ(CuKα) = 3.859 mm-1, Dcalc = 1.299 g/cm3, 9243 reflections measured (7.684° ≤ 2Θ ≤ 152.042°), 2749 unique (Rint = 0.0314, Rsigma = 0.0255) which were used in all calculations. The final R1 was 0.0351 (I > 2σ(I)) and wR2 was 0.0911 (all data). Crystal data for C11H14N2S (PIT): monoclinic, space group P21/n (no. 14), a = 9.6303(9) Å, b = 9.8938(6) Å, c = 11.5627(9) Å, β = 103.419(8)°, V = 1071.62(14) Å3, Z = 4, μ(CuKα) = 2.357 mm-1, Dcalc = 1.279 g/cm3, 3938 reflections measured (10.798° ≤ 2Θ ≤ 152.328°), 2172 unique (Rint = 0.0288, Rsigma = 0.0330) that were used in all calculations. The final R1 was 0.0431 (I > 2σ(I)) and wR2 was 0.1219 (all data). The asymmetric unit of HPAT contains one protonated amine, one chlorine anion, and one water molecule. Chlorine anion and water molecules play the role of the bridge in chain formation along the a- and b-axis through H-bonds with N-H hydrogen atoms. Furthermore, the Hirshfeld surface analyses are performed to determine the nature of the intermolecular contacts stabilizing the crystal structures of 2-phenylaminotetrahydro-1,3-thiazepine hydrochloride and 2-phenyliminohexahydro-1,3-thiazepine.","PeriodicalId":89364,"journal":{"name":"European journal of chemistry (Print)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49596296","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0