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Population Diversity of n–Alkanes in the Needle Cuticular Wax of Relicts Pinus heldreichii and P. peuce from the Scardo-Pindic Mountains Scardo Pindic山heldreichii和P.peuce遗迹针皮蜡中n-烷烃的种群多样性
IF 1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2020-06-11 DOI: 10.20450/mjcce.2020.1951
B. Nikolić, I. Đorđević, M. Todosijević, Z. Mitić, S. Bojovic, P. Marin
The variability of n-alkanes in the needle cuticular wax of Pinus heldreichii and P. peuce in two natural populations from the Scardo-Pindic mountains was investigated for the first time. Gas chromatography (GC) and gas chromatography/mass spectrometry (GC–MS) analyses of two-year-old needles were performed using an Agilent 7890A GC equipped with an inert 5975C XL EI/CI mass spectrometer detector (MSD) and a flame ionization detector (FID) connected by a capillary flow technology 2-way splitter with make-up. An HP-5MS capillary column was used. n-Alkanes ranged from C19 to C33. In P. heldreichii the most abundant were C23, C25 and C27 (16.3, 15.6 and 12.8% on average, respectively), while in P. peuce they were C29, C25, and C27 (16.5, 15.3 and 13.5% on average, resp.). Mid-chain and long-chain n-alkanes prevailed in both species. Principle component analysis (PCA) and Cluster analyses of five and six n-alkanes, respectively, showed divergence of the Scardo-Pindic populations from the Dinaric ones.
首次研究了斯卡多-平迪山脉两个自然种群中heldreichii松和P.peuce针叶表皮蜡中正构烷烃的变异性。使用配备有惰性5975C XL EI/CI质谱仪检测器(MSD)和火焰离子化检测器(FID)的安捷伦7890A GC对两岁针头进行气相色谱(GC)和气相色谱/质谱(GC–MS)分析,该检测器通过毛细管流技术双向分流器连接。使用HP-5MS毛细管柱。正烷烃的范围为C19至C33。heldreichii中C23、C25和C27含量最高(平均分别为16.3%、15.6%和12.8%),而P.peuce中C29、C25和C2含量最高(分别为16.5%、15.3%和13.5%)。主成分分析(PCA)和聚类分析分别对5种和6种正构烷烃进行了分析,结果表明Scardo-Pindic种群与Dinaric种群存在差异。
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引用次数: 1
Novel Pyrazole Derivatives Having Mono/Di Chiral Centered Group as Organocatalyst for Henry Reaction 具有单/双手性中心基团的新型吡唑衍生物作为亨利反应的有机催化剂
IF 1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2020-06-09 DOI: 10.20450/mjcce.2020.1954
A. Cetin, I. Bildirici, S. Gümüş
The chiral substituted pyrazole-3-carboxamides ( 4a-c ), pyrazole-3-carboxylates ( 5a-c ), pyrazole-3-thioureides ( 7a-c ) and pyrazole-3,4-dicarboxamides ( 10a-c ) were prepared via the pyrazolo-3-chlorocarbonyl 2 , pyrazolo-3,4-dicarboxy methyl ester 3 with pyrazole-3-isothiocyanate 6 with different ( R )-chiral amino alcohols. All of the synthesized chiral compounds binding a pyrazole skeleton were investigated as organocatalysts for asymmetric aldol reactions between nitromethane and p -nitrobenzaldehyde in the presence of CuCl. Enantiomeric excesses and the reaction yields were found to be appropriate values. Furthermore, the best organocatalyst applied in this study was identified after careful optimization of conditions. Lastly, all of the novel compounds were subjected to computational analysis at the B3LYP/6-31++G(d,p) level of theory to obtain information about their structural and electronic properties.
通过吡唑-3-氯羰基2、吡唑-3,4-二羧基甲酯3与含有不同(R)手性氨基醇的吡唑-3-异硫氰酸酯6,制备了手性取代吡唑-3-羧基酰胺(4a-c)、吡唑-3-羧基酯(5a-c)、吡唑-3-硫脲(7a-c)和吡唑-3,4-二羧基酰胺(10a-c)。所有合成的手性化合物结合吡唑骨架作为有机催化剂,用于硝基甲烷和对硝基苯甲醛在CuCl存在下的不对称醛醇反应。对映体过量和反应产率均为适宜值。此外,经过仔细的条件优化,确定了本研究中应用的最佳有机催化剂。最后,对所有新化合物进行了B3LYP/6-31++G(d,p)理论水平的计算分析,以获得其结构和电子性质的信息。
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引用次数: 0
Natural Radioactivity Levels and Estimation of Radiation Exposure in Agricultural Soils from Skopje City Region 斯科普里市区农业土壤的天然放射性水平和辐射暴露估计
IF 1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2020-06-02 DOI: 10.20450/mjcce.2020.1904
A. Angjeleska, E. Dimitrieska-Stojkovic´, Z. Hajrulai-Musliu, Radmila Crceva-Nikolovska, Boško Boškovski
The aim of this study was to determine the activity concentrations of naturally occurring radioisotopes 226Ra, 232Th and 40K in 14 soil samples collected in the Skopje city surrounding, and to calculate the corresponding absorbed gamma dose rates. The radionuclides were measured applying a high purity Ge detector gamma-ray spectrometer with relative efficiency of 30 % at 1.33 MeV. The activity concentrations found in 14 soil samples varied in the range 24.1-41.9 Bq kg-1for 226Ra, 38.5-52.2 Bq kg-1 for 232Th, and 502-707 Bq kg-1 for40K. The mean radium equivalent (Raeq), for the area under investigation, was 143±16 Bq kg-1, while the outdoor radiation hazard index (Hex) was 0.39. The total absorbed dose rate due to three primordial radionuclides investigated lay in the range 55.3 - 79.0 nGy h-1 with mean value of 68.1±7.7 nGy h-1, yielding a total annual effective dose of (83.5±9.5) µSv y-1. The assessed radiological factors were lower than the recommended values, indicating low radiological health risk for the population living and working in the investigated area. The activity concentrations of radionuclides in soil samples were compared to the international values reported by United Nations Scientific Committee on the Effects of Atomic Radiation and previous studies on geographically close areas and some worldwide regions. 
本研究的目的是确定在斯科普里市周围收集的14个土壤样品中自然存在的放射性同位素226Ra、232Th和40K的活性浓度,并计算相应的吸收伽马剂量率。在1.33 MeV下,用相对效率为30%的高纯度锗探测器伽玛能谱仪测量了放射性核素。14个土壤样品的活性浓度变化范围为226Ra 24.1 ~ 41.9 Bq kg-1, 232Th 38.5 ~ 52.2 Bq kg-1, 40k 502 ~ 707 Bq kg-1。调查区域的平均镭当量(Raeq)为143±16 Bq kg-1,室外辐射危害指数(Hex)为0.39。所研究的三种原始放射性核素的总吸收剂量率在55.3 ~ 79.0 nGy -1范围内,平均值为68.1±7.7 nGy -1,产生的总年有效剂量为(83.5±9.5)µSv -1。评估的辐射因素低于建议值,表明在调查地区生活和工作的人口的辐射健康风险较低。土壤样品中放射性核素的活性浓度与联合国原子辐射影响科学委员会报告的国际值以及以前对地理上接近的地区和世界上一些区域的研究进行了比较。
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引用次数: 5
A New Approach to the Total Synthesıs of (±)-Nordasycarpıdone by Rıng-closure wıth Tetrachloro-1,4-benzoquınone 用Rıng-closure wıth四氯-1,4-benzoquınone测定(±)-Nordasycarpıdone总Synthesıs的新方法
IF 1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2020-05-30 DOI: 10.20450/mjcce.2020.1736
N. Uludağ
A new synthetic route for the  (±)-nordasycarpidone was achieved in five steps with an overall yield of  41%. This route involves  ring closure and formation of 5 which has a  methanoazocino[4,3- b ]indole skeleton in the key step. The reaction also involved a cyclization reaction of  tetrahydrocarbazole with a monoalkyl nitrile side chain at the C-2 position, and this reaction was mediated by tetrachloro-1,4-benzoquinone (TCB). The central step in the synthesis was  the closure of the D-ring of the intra-molecular structure and the addition of amine, which resulted in an aza-tetracyclic substructure that contained the ABCD-ring of the strychnos alkaloid family.
通过五步反应,获得了(±)-诺达司卡皮酮的新合成路线,总收率为41%。这一途径涉及闭环和在关键步骤中形成具有甲酰偶氮[4,3-b]吲哚骨架的5。该反应还涉及四氢咔唑与C-2位的单烷基腈侧链的环化反应,该反应由四氯-1,4-苯醌(TCB)介导。合成的中心步骤是关闭分子内结构的D环并添加胺,这导致了一个氮杂四环亚结构,该亚结构包含马钱子碱家族的ABCD环。
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引用次数: 7
Synthesis of New Organoselenium Compounds: Characterization and Biological Studies 新型有机硒化合物的合成、表征及生物学研究
IF 1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2020-05-30 DOI: 10.20450/mjcce.2020.1912
Nimra Naz, Saima Saqib, R. Ashraf, M. I. Majeed, M. Iqbal
Two new organoselenium analogs, (3,3'-(1,2-phenylenebis(methylene))bis(2-selenoxo-2,3-dihydro-1H-imidazole-3,1-diyl))bis(methylene) dibenzoate (III) and 3,3'-(1,2-phenylenebis(methylene))bis(1-benzyl-1H-imidazole-2(3H)-selenone) (V), were derived from newly synthesized organic salts 1,1'-(1,2-phenylenebis(methylene))bis(3-(2-phenoxyacetyl)-1H-imidazol-3-ium) chloride (II) and 1,1'-(1,2-phenylenebis(methylene))bis(3-benzyl-1H-imidazol-3-ium) chloride (IV), and each was characterized by various analytical techniques, such as Fourier-Transform Infrared Spectroscopy (FT-IR), UV–visible, and Nuclear Magnetic Resonance (NMR) spectroscopy, as well as Ultra-high performance liquid chromatography mass spectrometry/Photodiode array (UHPL-MS/PDA). All synthesized compounds were tested for their antioxidant and anticancer potential. Very good radical scavenging results were obtained for salts II and IV, with cell viability values of 84.6±3.5 and 56.7±5.5%, respectively, compared to their organoselenium adducts. All synthesized products showed significant activity against MCF-7 breast cancer cells, but compounds II and III showed better results, with cell viability values of 40.5±2.0% and 34.4±1.5%, respectively.
两种新的有机硒类似物,(3,3'-(1,2-亚苯基双(亚甲基))双(2-硒氧基-2,3-二氢-1H-咪唑-3,1-二基))双二(亚甲基)二苯甲酸酯(III)和3,3'-,由新合成的有机盐1,1'-(1,2-亚苯基双(亚甲基))双(3-(2-苯氧基乙酰基)-1H-咪唑-3-鎓)氯化物(II)和1,1'-,核磁共振(NMR)光谱以及超高效液相色谱质谱/光电二极管阵列(UHPL-MS/PDA)。所有合成的化合物都测试了它们的抗氧化和抗癌潜力。盐II和IV获得了非常好的自由基清除结果,与它们的有机硒加合物相比,细胞活力值分别为84.6±3.5和56.7±5.5%。所有合成的产物对MCF-7乳腺癌症细胞均表现出显著的活性,但化合物II和III表现出更好的结果,细胞活力值分别为40.5±2.0%和34.4±1.5%。
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引用次数: 10
Investigation of Isobutane Dehydrogenation on CrOx/MCM-41 Catalyst CrOx/MCM-41催化剂上异丁烷脱氢反应的研究
IF 1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2020-05-30 DOI: 10.20450/mjcce.2020.1842
Zuhal Erol, Saliha Kilicarslan, Meltem Doğan
The syntheses of MCM-41 (Mobil Composition of Matter No. 41) supported chromium oxide cat-alysts at different chromium concentrations (4–10 % by mass) were carried out hydrothermally. The aim of this study was to determine the effect of chromium concentration in the catalyst structure on the chro-mate types and chromium oxidation states, as well as the activity of the catalyst in the isobutane dehydro-genation reaction. Inactive α-Cr2O3 crystals for isobutane dehydrogenation were shown to increase in the catalyst structure as the chromium loading increased. The highest amount of Cr6+ on the catalyst surface was detected in the catalyst (H4-MCM-41) with 4 % chromium by mass. Catalytic tests (T = 600 °C, P = atmospheric pressure, WHSV = 26 h–1) were performed under fixed bed reactor conditions. The high-est isobutane conversion (~60 %) and selectivity (~80 %) were observed on the H4-MCM-41 catalyst, which had the highest amount of Cr6+ and monochromate structures. Catalyst deactivation was not due to coke deposition but, rather, was caused by the formation of inactive α-Cr2O3 crystal structures.
采用水热法合成了不同铬浓度(4-10质量%)的MCM-41(Mobil Composition of Matter No.41)负载氧化铬催化剂。本研究的目的是确定催化剂结构中铬浓度对chro mate类型和铬氧化态的影响,以及催化剂在异丁烷脱氢反应中的活性。随着铬负载量的增加,用于异丁烷脱氢的非活性α-Cr2O3晶体在催化剂结构中增加。在铬含量为4%(质量)的催化剂(H4-MCM-41)中检测到催化剂表面Cr6+含量最高。在固定床反应器条件下进行了催化试验(T=600°C,P=大气压,WHSV=26 h–1)。在具有最高Cr6+含量和单色结构的H4-MCM-41催化剂上观察到最高的异丁烷转化率(~60%)和选择性(~80%)。催化剂失活不是由于焦炭沉积,而是由非活性α-Cr2O3晶体结构的形成引起的。
{"title":"Investigation of Isobutane Dehydrogenation on CrOx/MCM-41 Catalyst","authors":"Zuhal Erol, Saliha Kilicarslan, Meltem Doğan","doi":"10.20450/mjcce.2020.1842","DOIUrl":"https://doi.org/10.20450/mjcce.2020.1842","url":null,"abstract":"The syntheses of MCM-41 (Mobil Composition of Matter No. 41) supported chromium oxide cat-alysts at different chromium concentrations (4–10 % by mass) were carried out hydrothermally. The aim of this study was to determine the effect of chromium concentration in the catalyst structure on the chro-mate types and chromium oxidation states, as well as the activity of the catalyst in the isobutane dehydro-genation reaction. Inactive α-Cr2O3 crystals for isobutane dehydrogenation were shown to increase in the catalyst structure as the chromium loading increased. The highest amount of Cr6+ on the catalyst surface was detected in the catalyst (H4-MCM-41) with 4 % chromium by mass. Catalytic tests (T = 600 °C, P = atmospheric pressure, WHSV = 26 h–1) were performed under fixed bed reactor conditions. The high-est isobutane conversion (~60 %) and selectivity (~80 %) were observed on the H4-MCM-41 catalyst, which had the highest amount of Cr6+ and monochromate structures. Catalyst deactivation was not due to coke deposition but, rather, was caused by the formation of inactive α-Cr2O3 crystal structures.","PeriodicalId":18088,"journal":{"name":"Macedonian Journal of Chemistry and Chemical Engineering","volume":"39 1","pages":"109-118"},"PeriodicalIF":1.0,"publicationDate":"2020-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47711667","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: 1
The Role of the Aluminum Source on the Physicochemical Properties of γ-AlOOH Nanoparticles 铝源对γ-AlOOH纳米粒子理化性质的影响
IF 1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2020-05-28 DOI: 10.20450/mjcce.2020.1929
Rafael Romero Toledo, L. M. Esparza, J. Rosales
The effect on the physicochemical properties of aluminum salts on the synthesis of γ-AlOOH nanostructures has been investigated in detail using a hydrolysis-precipitation method. X-ray fluorescence (XRF), Fourier transform infrared spectroscopy (FTIR), X-ray powder diffraction (XRD), field-emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM), were used to characterize the synthesized samples. The specific surface area, pore size distribution and pore diameter of the different γ-AlOOH structures were discussed by the N 2 adsorption-desorption analysis. According to the results of the nanostructure, characterization revealed that for synthesized γ-AlOOH nanostructures from AlCl 3 and Al(NO 3 ) 3 , obvious XRD peaks corresponding to the bayerite phase are found indicating an impure γ-AlOOH phase. Furthermore, the nitrogen adsorption-desorption analysis indicated that the obtained γ-AlOOH nanoparticles from Al 2 (SO 4 ) 3 of technical grade (95.0 % of purity) and low cost, possess a high BET surface area of approximately 350 m 2 /g, compared to the obtained nanostructures from aluminum sources reactive grade, which was attributed to the presence of Mg (0.9 wt.%) in its nanostructure.
采用水解-沉淀法详细研究了铝盐在合成γ-AlOOH纳米结构中对物理化学性质的影响。利用X射线荧光(XRF)、傅立叶变换红外光谱(FTIR)、X射线粉末衍射(XRD)、场发射扫描电子显微镜(FESEM)和透射电子显微镜(TEM)对合成样品进行了表征。通过N2吸附-解吸分析,讨论了不同γ-AlOOH结构的比表面积、孔径分布和孔径。根据纳米结构的结果,表征表明,由AlCl3和Al(NO3)3合成的γ-AlOOH纳米结构,发现了明显的对应于bayerite相的XRD峰,表明γ-AlOOH。此外,氮吸附-解吸分析表明,从Al2(SO4)3获得的技术级(纯度为95.0%)和低成本的γ-AlOOH纳米颗粒,与从铝源获得的反应级纳米结构相比,具有约350m2/g的高BET表面积,这归因于Mg(0.9wt.%)在其纳米结构中的存在。
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引用次数: 3
Synthesis of New Pt(II) Complex Bearing Organoselenium Ligands and Evaluation of Cytotoxic Activity of Some Structurally Related Pd(II) Complexes 含有机硒配体的新型铂(II)配合物的合成及一些结构相关铂(II)配合物的细胞毒活性评价
IF 1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2020-05-28 DOI: 10.20450/mjcce.2020.1905
Ninko Radenković, M. Kostić, Nataša Đorđević, Z. Dolicanin, T. Soldatović, M. Zivanovic, V. Divac
Herein we report the synthesis of new trans-bis(2-phenylselenylmethyl)oxolane)dichloroplatinum(II) complex Pt1. Newly synthetized complex, together with two, structurally related trans-Pd(II) complexes (trans-bis(2-(phenylselenylmethyl)oxolane)dichloropalladium(II) Pd1 and trans-bis(2-(phenylselenylmethyl)oxane)dichloropalladium(II)) Pd2, were screened for cytotoxic activity through in vitro study on the HCT-116 colorectal carcinoma cell line and on the MRC-5 healthy lung pleura cell line. Activity of complexes was assessed by comparing it to the cisplatin. The cells viability and proliferation were determined using MTT assay.
本文报道了新型反式双(2-苯基硒基甲基)氧烷二氯铂(II)配合物Pt1的合成。通过对HCT-116结直肠癌细胞系和MRC-5健康肺胸膜细胞系的体外研究,新合成的配合物与两个结构相关的反式pd (II)配合物(反式双(2-(苯基硒基甲基)氧烷)二氯alladium(II) Pd1和反式双(2-(苯基硒基甲基)氧烷)二氯alladium(II)) Pd2进行细胞毒活性筛选。通过与顺铂的比较来评估复合物的活性。MTT法测定细胞活力和增殖能力。
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引用次数: 3
CO2/N2 Separation by Supported Ionic Liquid Membranes Based on Tubular Ceramic Support Impregnated with Selected Ionic Liquid 浸渍选定离子液体的管状陶瓷载体负载型离子液体膜分离CO2/N2
IF 1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2020-05-28 DOI: 10.20450/mjcce.2020.1721
Z. Ziobrowski, A. Rotkegel
The separation of CO 2 /N 2 by supported ionic liquid membranes (SILMs) is presented. SILMs have been developed by impregnation of the ceramic support nanopores of  commercial PDMS (polidimethylosiloxane) membranes (made by Pervatech BV) and commercial microfiltration membranes (made by Inopor) with 1-ethyl-3-methylimidazolium acetate ([Emim][Ac]). Comparison of separation efficiency of SILMs prepared on the same ceramic support shows that SILMs based on PDMS membranes show good stability and very high CO 2 /N 2 selectivity. Yhe obtained results present an inexpensive alternative in selective CO 2 /N 2 separation by SILMs, especially when the choice of selectivity is the first priority. The comparison with Robeson upper bond correlation and literature data shows that applying the ionic liquid and appropriate impregnating method to the PDMS membranes results in significant improvement of separation performance.
介绍了负载离子液体膜(SILMs)分离co2 / n2的方法。用1-乙基-3-甲基咪唑醋酸酯([Emim][Ac])浸渍商业PDMS(聚二甲基硅氧烷)膜和商业微滤膜(Inopor)的陶瓷支撑纳米孔,开发了silm。在相同的陶瓷载体上制备的silm的分离效率比较表明,基于PDMS膜的silm具有良好的稳定性和很高的CO 2 /N 2选择性。他的研究结果提供了一种廉价的方法来选择性地分离CO 2 /N 2,特别是当选择性的选择是第一优先考虑的时候。与Robeson上键相关和文献数据的对比表明,离子液体和适当的浸渍方法对PDMS膜的分离性能有显著提高。
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引用次数: 0
A Theoretical and Experimental Study on Hydrogen-bonding Interactions between 4H-1,2,4-triazole-3,5-diamine and DMSO/water 4H-1,2,4-三唑-3,5-二胺与二甲基亚砜/水氢键相互作用的理论与实验研究
IF 1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2020-05-28 DOI: 10.20450/mjcce.2020.1926
Mustafa Tuğfan Bilkan
In this paper, 4TZDA-DMSO/water complexes formed by hydrogen bonding interactions were investigated by a combined experimental and computational approach. Two conformations of 4TZDA molecule were considered. Seven hydrogen-bonded 4TZDA-DMSO/H 2 O complexes were characterized in terms of geometries, energies and vibrational frequencies. The optimizations and calculations were performed for the complexes by Density Functional Theory. In the experimental part, the DMSO/H 2 O solutions of 4TZDA were prepared and infrared spectra of the solutions were recorded. After the solvation process, significant shifts in the existing bands and new band rising were observed in the experimental spectra of 4TZDA. Following results are found from this study: 1) 4TZDA (I) is more stable than 4TZDA (II). 2) Seven 4TZDA-DMSO and 4TZDA-H 2 O complexes are investigated and it is seen that all nitrogen atoms of 4TZDA are hydrogen bond acceptor and all hydrogen atoms are hydrogen bond donors. 3) Aqueous complexes of 4TZDA are found to form stronger hydrogen bonds compared to DMSO complexes. 4) It is determined that the most stable structures are intermolecular interactions of lpO⋯H-N and lpN⋯H-O type for the complexes. For these interactions, h-bond lengths are calculated as 1.78 and 1.90 A and interaction energies are -7.10 kJ/mol for 4TZDA-DMSO and -50.5 kJ/mol for 4TZDA-H 2 O. Because of this energy difference in the complexes, it can be said 4TZDA forms more stable complexes with water molecules compared to DMSO molecules and with this property, it is an ideal molecule for pharmacological purposes.
本文采用实验和计算相结合的方法研究了由氢键相互作用形成的4TZDA-DMSO/水络合物。研究了4TZDA分子的两种构象。对7个氢键合的4TZDA-DMSO/H2O配合物的几何结构、能量和振动频率进行了表征。用密度泛函理论对配合物进行了优化计算。在实验部分,制备了4TZDA的DMSO/H2O溶液,并记录了溶液的红外光谱。在溶剂化过程之后,在4TZDA的实验光谱中观察到现有谱带的显著移动和新谱带的上升。结果表明:(1)4TZDA(I)比4TZDA更稳定。2) 研究了7个4TZDA-DMSO和4TZDA-H2 O配合物,发现4TZDA的所有氮原子都是氢键受体,所有氢原子都是氢给体。3) 发现4TZDA的水性配合物与DMSO配合物相比形成更强的氢键。4) 确定最稳定的结构是配合物的lpO·H-N和lpN·H-O型的分子间相互作用。对于这些相互作用,计算出的氢键长度为1.78和1.90A,4TZDA-DMSO的相互作用能为-7.10kJ/mol,4TZDA-H2 O的相互作用能量为-50.5kJ/mol。由于配合物中的这种能量差异,可以说与DMSO分子相比,4TZDA与水分子形成了更稳定的配合物,并且具有这种性质,它是用于药理学目的的理想分子。
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引用次数: 1
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Macedonian Journal of Chemistry and Chemical Engineering
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