Pure and Applied Chemistry最新文献

{"title":"Computational study on reactivity, aromaticity, and absorption spectra of chrysene: effect of BN doping and substituents","authors":"Bapan Saha, Pradip Kr. Bhattacharyya","doi":"10.1515/pac-2023-1105","DOIUrl":"https://doi.org/10.1515/pac-2023-1105","url":null,"abstract":"Density functional study (DFT) is performed for understanding the reactivity, aromaticity, and UV-visible absorption spectra of chrysene-based materials. Effect of BN doping on the said parameters are analyzed along with the effect of –Me (methyl), –OH (hydroxyl), –CHO (formyl) –COOH (carboxyl) and –CN (cyano) substituents. Global reactivity parameters viz. energy of HOMO (<jats:italic>E</jats:italic> <jats:sub>HOMO</jats:sub>), global hardness (<jats:italic>η</jats:italic>), chemical potential (<jats:italic>μ</jats:italic>) and electrophilicity (<jats:italic>ω</jats:italic>) are computed. Nucleus independent chemical shifts (NICS) values are estimated to study the variation in aromaticity. Time dependent density functional theory (TD-DFT) is used to study the UV–Visible absorption spectra. Effects of BN doping and substituents on corresponding dipole moments and band gaps are also analyzed. Presence of BN unit and/or substituents induced considerable impact on global reactivity, dipole moment, band gap and aromaticity of the chosen systems, especially for BN doped chrysene at the edge. Absorption spectra which are red shifted in presence of BN and substituents are mostly found within the UV-region.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140583251","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}

{"title":"Conversion of elemental phosphorus under the electron beam irradiation","authors":"Natalia Tarasova, Alexey Zanin, Alexander Ponomarev, Ilya Toropygin, Efrem Krivoborodov","doi":"10.1515/pac-2024-0027","DOIUrl":"https://doi.org/10.1515/pac-2024-0027","url":null,"abstract":"This research article describes the results of studies of the processes occurring under the electron beam irradiation of elemental phosphorus in an aqueous medium. Comparisons of the results of white phosphorus samples irradiation using electron accelerators with different technical parameters are presented. The structure of the obtained phosphorus-containing polymers was determined using MALDI mass spectrometry and X-ray fluorescence analysis. A scheme of the formation of macroparticles in the process of irradiation of elemental phosphorus by a beam of accelerated electrons in an aqueous medium is discussed.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140583061","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}

{"title":"Health benefit of lipid composition of orange (Citrus sinensis) fruit pulp at different maturation stages","authors":"S. C. Ortutu, M. O. Aremu, Grace Otobo, U. C. Onyeije","doi":"10.1515/pac-2023-1101","DOIUrl":"https://doi.org/10.1515/pac-2023-1101","url":null,"abstract":"\u0000 The Sustainable Development Goal (SDG) 3, which was adopted by all United Nations member states in 2015, is ‘Good Health and Wellbeing’. To contribute in the actualization of this goal, the lipid composition of unripe (UR), about to ripe (AR), and ripe (RP) Citrus sinensis fruit pulps were evaluated using standard analytical techniques. The result showed that the same fatty acids and phospholipids were found in all the fruit pulps examined. The most abundant fatty acid in the fruit pulps was palmitoleic acid with concentration (%) of 26.48, 27.82 and 27.14 for UR, AR, and RP samples respectively. This was followed by oleic acid (25.36 %, 29.13 %, 28.66 %), palmitic acid (25.98 %, 20.14 %, 21.66 %), linoleic acid (12.30 %, 11.18 %, 11.33 %), linolenic acid (7.52 %, 8.71 %, 8.19 %), and stearic acid (1.95 %, 2.73 %, 2.72 %) for UR, AR, and RP fruit pulps respectively. The samples contain healthy saturated and unsaturated fatty acid with the concentration of unsaturated fatty acid (71.75 %, 76.92 %, 75.40 %) being prominent in UR, AR, and RP samples respectively. The most prominent phospholipids (mg/100 g) in the fruit pulps was phosphatidylethanolamine with concentrations of 5.86, 6.47, and 6.03 for AR, UR, and RP samples respectively. This was followed by phosphatidylcholine (4.02 mg/100 g, 4.52 mg/100 g, 4.22 mg/100 g), phosphatic acid (3.59 mg/100 g, 4.02 mg/100 g, 3.89 mg/100 g), diphosphatidylglycerol (3.38 mg/100 g, 3.79 mg/100 g, 3.59 mg/100 g), phosphatidylinositol (1.92 mg/100 g, 2.24 mg/100 g, 2.21 mg/100 g), phosphatidylserine (1.86 mg/100 g, 2.08 mg/100 g, 1.91 mg/100 g) and phosphatidylglycerol (1.07 mg/100 g, 1.21 mg/100 g, 1.18 mg/100 g) for UR, AR and RP fruit pulps respectively. The result revealed that Citrus sinensis is a healthy low fat food at every maturation stage and that the fatty acid and phospholipid composition increased as the fruit pulp ripened.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140367548","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}

{"title":"Efficient synthesis of tricaproin: catalyst and reaction optimization","authors":"Lenar I. Musin, Renat M. Akhmadullin, Karim R. Gizutdinov, Lilya Sh. Nigmatullina, Leonid V. Lopukhov, Anna N. Zaripova, Dinar D. Nigamatullin, Valerii V. Spiryagin, Huu Quynh Anh Le, Thi Nam Pham, My Uyen Dao, Hong Dung Lai, Hien Y Hoang","doi":"10.1515/pac-2024-0017","DOIUrl":"https://doi.org/10.1515/pac-2024-0017","url":null,"abstract":"This study presents a short communication on exploring, for the first time, a simple approach for the selective and highly effective synthesis of tricaproin by synergistically combining silicon tripolyphosphate and phosphoric acid in the catalytic esterification of glycerol with caproic acid. Results reveal that within the initial hour of the synthesis, the conversion in the presence of the proposed mixture achieved an efficiency of 62.99 %, whereas this figure for individual catalysts only modestly stopped at 27.50 and 11.74 %, respectively. Furthermore, the inherent shortcomings in the tricaprion synthesis, such as catalyst deactivation, resinification of the reaction solution, and generation of numerous by-products, were successfully addressed. The structure of the resultant tricaproin and the possible absence of undesired by-products were confirmed by NMR, mass spectrometry, FT-IR, and TLC. The optimal conditions for the synthesis were also investigated. The study not only contributes a practical and selective synthetic approach for tricaproin but also paves the way for exploring novel avenues to enhance the efficiency of the catalytic esterification.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140325625","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}

{"title":"Speciation and mobility of uranium isotopes in the Shu River: impacts for river to sea transfer","authors":"Ilona V. Matveyeva, Mukhambetkali М. Burkitbayev","doi":"10.1515/pac-2023-1009","DOIUrl":"https://doi.org/10.1515/pac-2023-1009","url":null,"abstract":"Fresh water outflows to sea are a source of marine contamination by radionuclides, most originating from nuclear industry operations. Usually, these lead to small amounts of radionuclides entering the sea, for example, because of the discharge of cooling water. However, under accident conditions large amounts of radionuclides may enter river systems. The extent of radionuclide transport along freshwater systems and their subsequent dispersal in the ocean depends upon their speciation. This manuscript examines the speciation of uranium, with particular reference to sulphate complexes, along the Shu River in Central Asia with a view to predict its transport along such rivers to receiving seas. The speciation of uranium isotopes in the Shu River (at the border of Kazakhstan and Kyrgyzstan) was determined. Calculations were based on the measured concentrations of Ca<jats:sup>2+</jats:sup>, Mg<jats:sup>2+</jats:sup>, Na<jats:sup>+</jats:sup>+K<jats:sup>+</jats:sup>, HCO<jats:sub>3</jats:sub> <jats:sup>−</jats:sup>, Cl<jats:sup>−</jats:sup>, SO<jats:sub>4</jats:sub> <jats:sup>2−</jats:sup>, and of uranium isotopes. These calculations were determined by either titrimetric methods, gravimetric methods or, for uranium isotopes, by alpha-particle spectrometry. Almost all uranium was present as one of three soluble complexes, either [UO<jats:sub>2</jats:sub>OH]<jats:sup>+</jats:sup>, [UO<jats:sub>2</jats:sub>(CO<jats:sub>3</jats:sub>)<jats:sub>2</jats:sub>(H<jats:sub>2</jats:sub>O)<jats:sub>2</jats:sub>]<jats:sup>2−</jats:sup> or [UO<jats:sub>2</jats:sub>(CO<jats:sub>3</jats:sub>)<jats:sub>3</jats:sub>]<jats:sup>4−</jats:sup>. However, despite the significant concentration of sulphate-ions in the water, especially for the Lower Shu in Kazakhstan, the probability of uranium being present as of sulphate complexes in the analyzed water was very low. The presence of soluble ions is consistent with their mobility along freshwater systems and their transfer to the marine environment. No evidence of an effect from influxes of sulphate was identified.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140313439","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}

{"title":"Flexible polymer networks: rubber elasticity and segmental orientation","authors":"Volker Abetz","doi":"10.1515/pac-2023-1130","DOIUrl":"https://doi.org/10.1515/pac-2023-1130","url":null,"abstract":"Thermoreversible networks are very attractive materials because of a large variety of suitable thermoreversible chemical bonds which can be used for crosslinking. In future, to certain extent, they may replace so far used irreversibly crosslinked networks and contribute to more sustainable material concepts also in the field of crosslinked elastomers. This paper gives some theoretical basis for understanding the elastic deformation properties of crosslinked polymers and presents some experimental tools for studying deformation behavior not only on a macroscopic length scale but also on a segmental scale. Basic knowledge of these two topics is useful for chemists and material scientists when designing new sustainable elastomeric polymer networks.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140313364","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}

{"title":"Crucial role of the internalisation of the distinction between dependent and independent variables for clearer chemistry understanding","authors":"Liliana Mammino","doi":"10.1515/pac-2023-1119","DOIUrl":"https://doi.org/10.1515/pac-2023-1119","url":null,"abstract":"Mathematics constitutes a fundamental key for the description and understanding of many phenomena. The chemistry discourse incorporates mathematics in various ways and instances. At educational level, interchanges occur in two directions: mathematics provides support for clearer understanding of chemical phenomena, and the level at which students use the relevant mathematics is an indication of the clarity of their conceptual understanding in chemistry. The present work focuses on an issue for which mathematics tightly links to the conceptual understanding of physical terms – the issue of independent and dependent variables. The definition is in principle well known. On the other hand, the distinction between the two types of variables and their roles is not always clearly underlined at explanation level, and is often not sufficiently internalised by students. This results in a variety of misunderstandings and errors. Careful analysis of students’ works enables the identification of errors that can be tracked down to unclear distinction between the dependent and independent variables in a given context; such errors appear in several areas of chemistry, at both undergraduate and postgraduate levels. The present work considers and analyses a number of representative examples, highlighting the impact of their unclear distinction and the ensuing importance of devoting specific attention to it. Selected addressing approaches from direct experience are included and their outcomes discussed.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140313440","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}

{"title":"Study on synthesizing the complex of sorafenib with 2-hydroxypropyl-β-cyclodextrin to enhance the anticancer activity of the drug substance","authors":"Van Cuong Bui, Thi Lan Pham, Thi Lam Nguyen, Thi Kim Chinh Tran, Thi My Hanh Le Le, Xuan Minh Vu, Irina M. Le-Deygen, Chau Anh Nguyen, Thanh Tung Mai, Raa Khimi Shuib","doi":"10.1515/pac-2024-0024","DOIUrl":"https://doi.org/10.1515/pac-2024-0024","url":null,"abstract":"This study aims to synthesize inclusion complex derived from sorafenib (Sor) and hydroxypropyl-β-cyclodextrin (HPβCD) (denoted as [Sor-HPβCD]). The complex of Sor with HPβCD has been synthesized in a mixed solvent of H<jats:sub>2</jats:sub>O-DMSO, with a DMSO volume fraction of 80 %. The results of FTIR, DSC, and UV–Vis analysis have demonstrated the success of complex formation: the intensity of some characteristic peaks for the Sor binding decreased after complex formation, indicating that a part of the guest molecule has entered the cavity of the HPβCD molecule. This is further supported by the DSC analysis results, showing the transformation of the complex’s crystalline form to an amorphous form. The phase solubility diagram study also indicates that the solubility of Sor significantly increases, approximately 7 times higher than pure Sor, after complex formation. The results of the cell growth inhibition activity test in a water environment show that the complex inhibits the growth of Hep-G2 cells with an IC<jats:sub>50</jats:sub> value of 62.4 μg/mL, while pure Sor does not exhibit activity as it is practically insoluble in water.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140297913","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}

{"title":"3-(4-methoxyphenyl) acrylic acid halts redox imbalance and modulate purinergic enzyme activity in iron-induced testicular injury","authors":"Akingbolabo Daniel Ogunlakin, Juliana Bunmi Adetunji, Matthew Iyobhebhe, Toluwanimi Ayonitemi Ajiboye, Gideon Ampoma Gyebi, Peluola Olujide Ayeni, Damilare Iyinkristi Ayokunle, Mubo Adeola Sonibare, Joel Ojogbane Onoja, Enitan O. Adesanya, Omolola Adenike Ajayi-Odoko, Oluwafemi Adeleke Ojo, Sophie Adedamola Adeyeye","doi":"10.1515/pac-2023-1201","DOIUrl":"https://doi.org/10.1515/pac-2023-1201","url":null,"abstract":"Various derivatives of cinnamic acid have been reported to possess significant activities such as antioxidant and hepatoprotective, and neuroprotective activities. Interestingly, testicular toxicity has been linked to several causes, with oxidative damage being one of the pathophysiological mechanisms. 3-(4-methoxyphenyl) acrylic acid (1), a derivative of cinnamic acid, was synthesized and then investigated for its effects on iron-induced testicular injury and oxidative stress via <jats:italic>ex vivo</jats:italic> and <jats:italic>in silico</jats:italic> studies, respectively. Evaluations were done on KAD-1’s FRAP, DPPH free radical scavenging activity, and iron chelating potential. Through the <jats:italic>ex vivo</jats:italic> incubation of tissue supernatant and 0.1 mM FeSO<jats:sub>4</jats:sub> for 30 min at 37 °C with different concentration of 1, oxidative testicular damage treatments were induced. The scavenging property of 1 increases significantly (<jats:italic>p</jats:italic> &lt; 0.05) as the concentration increases when compared with the standard quercetin. The MDA, CAT, ATPase, and ENTPDase activities were reduced when testicular damage was induced (<jats:italic>p</jats:italic> &lt; 0.05). The group treated with 30 mg/mL had the highest level of MDA. A significant rise in GSH level and activity of SOD were observed. The result obtained indicated that 1 has the potential to prevent oxidative testicular toxicity, as evidenced by its capacity to control nucleotide hydrolysis and reduce oxidative stress. Overall, the results of this experimental study point to some possible uses of 3-(4-methoxyphenyl) acrylic acid (1) in the prevention of oxidative testicular dysfunction. Therefore, 3-(4-methoxyphenyl) acrylic acid (1) would be a good product in developing a medication to alleviate male infertility.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140297810","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}

{"title":"Milk protein polymorphisms of Aosta Valley cattle breeds","authors":"Mathieu Merlet, Luca Vernetti-Prot, Sabina Valentini","doi":"10.1515/pac-2023-0014","DOIUrl":"https://doi.org/10.1515/pac-2023-0014","url":null,"abstract":"Cow’s milk proteins are encoded by highly polymorphic genes characterized by several mutations which result in different allelic variants. Each allelic variant has different possible effects on cheese-making properties and on human health. β-casein A1-A3-I-B, k-casein B and β-lactoglobulin B are supposed to influence milk cheese-making properties by increasing cheese or milk yield, by varying chemical parameters, by having small casein micelle size, and by influencing rennet coagulation time (RCT) and curd-firming rate (CFR). In addition, β-casein A1-B are also considered to be a risk factor for different health diseases such as ischemic heart disease (IHD), type 1 diabetes (T1D), decreased glutathione (GSH) concentration, and milk intolerance. An LC-MS method was applied to profile, for the first time, the main milk proteins genetic variants from Aosta Valley autochtonous cattle breeds. Analyses performed on milk collected from bovines of three cattle breeds (Red Pied – VRP, Black Pied – VNP and Chestnut – CAS), either from IAR experimental farm or from herds of dairy-producers in Aosta Valley region, showed quite high frequencies of β-casein A2 and A3/I, and low frequencies of β-casein A1. Moreover, low frequencies of β-casein B in VRP breed and high frequencies of the same variant in CAS, and VNP breeds have been found. As far as k-casein is concerned allelic variant B is the most diffused in VRP while allelic variant A in VNP and CAS breeds. Finally, β-lactoglobulin most diffused allelic variant for all breeds is B. Results suggest that Aosta Valley milk has good cheese-making properties and good frequencies of β-casein A2 which may be related to beneficial effects on human health. In light of these results, it is important to develop breeding programs which take into consideration milk proteins polymorphisms to further increase the milk suitability for cheese-making process and to decrease the presence of β-casein A1 and B in drinking milk which can be a risk factor for human health.","PeriodicalId":20911,"journal":{"name":"Pure and Applied Chemistry","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140197928","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}