Compounds最新文献

筛选
英文 中文
The Effect of Strain on the Aromatic Character of Infinitene 菌株对Infinitene芳香特性的影响
Compounds Pub Date : 2023-04-18 DOI: 10.3390/compounds3020025
Maurizio D’Auria
{"title":"The Effect of Strain on the Aromatic Character of Infinitene","authors":"Maurizio D’Auria","doi":"10.3390/compounds3020025","DOIUrl":"https://doi.org/10.3390/compounds3020025","url":null,"abstract":"Infinitene was synthesized in a previous study in 2021, and the molecule showed high strain energy. It was not clear how the strain affected the aromatic character of the molecule. To discuss this problem, the aromatic properties of dodecacene, [12]circulene, and infinitene have been studied. The structures of these compounds have been optimized at the DFT/B3LYP/6-311G + (d,p) level of theory, and the energy of the π orbitals has been used to determine the D’ index of the aromaticity. D′ for dodecacene, [12]circulene, and infinitene were 1.45, 1.45, and 1.50, respectively, showing that infinitene is an aromatic compound but with a lower aromatic character, which is in agreement with the observed strain.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"47 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90052833","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
Category Theory in Chemistry 化学范畴论
Compounds Pub Date : 2023-04-14 DOI: 10.3390/compounds3020024
T. Akitsu
{"title":"Category Theory in Chemistry","authors":"T. Akitsu","doi":"10.3390/compounds3020024","DOIUrl":"https://doi.org/10.3390/compounds3020024","url":null,"abstract":"“Mathematical chemistry” as an academic field is said to have been proposed by Weyl in the 20th century as a way of thinking that abstracts and expresses “variables”, “symbols” and “functions” [...]","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"82 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91345941","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
Recent Progress on Natural Rubber-Based Materials Containing Metallic and Metal Oxide Nanoparticles: State of the Art and Biomedical Applications 含金属和金属氧化物纳米颗粒的天然橡胶基材料的最新进展:最新进展和生物医学应用
Compounds Pub Date : 2023-03-28 DOI: 10.3390/compounds3020023
N. B. Guerra, Jordana Bortoluz, Andressa R. Bystronski, A. E. D. Maddalozzo, D. Restelatto, M. Roesch-Ely, D. Devine, M. Giovanela, J. S. Crespo
{"title":"Recent Progress on Natural Rubber-Based Materials Containing Metallic and Metal Oxide Nanoparticles: State of the Art and Biomedical Applications","authors":"N. B. Guerra, Jordana Bortoluz, Andressa R. Bystronski, A. E. D. Maddalozzo, D. Restelatto, M. Roesch-Ely, D. Devine, M. Giovanela, J. S. Crespo","doi":"10.3390/compounds3020023","DOIUrl":"https://doi.org/10.3390/compounds3020023","url":null,"abstract":"Diseases caused by infections are becoming harder to treat as the antibiotics used become less effective. A combination of strategies to develop active biomaterials that enhance antibacterial effects are desirable, especially ones that cause fewer side effects and promote healing properties. The combination of nanotechnology with substances that have intrinsic antibacterial activity can result in the advance of innovative biomedical materials. In this sense, the goal of this work is to provide a summary of natural rubber latex materials obtained from the Hevea brasiliensis tree loaded with metallic and metal oxide nanoparticles. These nanoparticles have unique size-dependent chemical and physical characteristic that make them appropriate for use in pharmaceutical and medical devices, while natural rubber latex is a natural and biocompatible polymer with an intrinsic antibacterial effect. Moreover, we outline here the origin, extraction methods, and composition of natural rubber latex and different techniques for the synthesis of nanoparticles, including physical, chemical, and biological approaches. Finally, we summarize, for the first time, the state of the art in obtaining natural rubber-based materials with metallic and metallic oxide nanoparticles for biomedical applications.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90876492","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 of Organoalkoxysilanes: Versatile Organic–Inorganic Building Blocks 有机烷氧基硅烷的合成:多功能有机-无机构件
Compounds Pub Date : 2023-03-16 DOI: 10.3390/compounds3010021
Carina I. C. Crucho
{"title":"Synthesis of Organoalkoxysilanes: Versatile Organic–Inorganic Building Blocks","authors":"Carina I. C. Crucho","doi":"10.3390/compounds3010021","DOIUrl":"https://doi.org/10.3390/compounds3010021","url":null,"abstract":"Organic–inorganic building blocks are an important class of hybrid materials due to the synergistic versatility of organic compounds with the robust properties of inorganic materials. Currently, the growing interest in silica hybrid materials to modify the physical and chemical properties of the silica network has led to an increasing interest in organoalkoxysilanes. A general formula of R-[Si-(OR’)3]n, with OR’ as a hydrolysable alkoxy group and R acting as the organic functional group (n ≥ 1), has led to precursors for many molecules. By introducing adequate organic moieties (R), organoalkoxysilanes effectively engage in surface and matrix modification of silica-based materials with smart-responsive units, coupling agents, targeting moieties, bioactive moieties etc., opening promising applications, specifically biomedical ones. Several synthetic procedures have been established to introduce the alkoxysilane moieties, including hydrosilylation, coupling reactions, and addition reactions to isocyanates. Herein, we review synthetic routes to organoalkoxysilanes and the relationship between structural features to design appropriate organoalkoxysilanes for specific applications.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"434 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76666915","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: 2
Synthesis and Spectral, Thermal and Antimicrobial Investigation of Mixed Ligand Metal Complexes of N-Salicylidene Aniline and 1,10-Phenanthroline n -水杨基苯胺与1,10-菲罗啉混合配体金属配合物的合成及光谱、热、抗菌研究
Compounds Pub Date : 2023-03-16 DOI: 10.3390/compounds3010022
A. A. Mohamed, Abeer A. Nassr, S. Sadeek, H. S. Elshafie
{"title":"Synthesis and Spectral, Thermal and Antimicrobial Investigation of Mixed Ligand Metal Complexes of N-Salicylidene Aniline and 1,10-Phenanthroline","authors":"A. A. Mohamed, Abeer A. Nassr, S. Sadeek, H. S. Elshafie","doi":"10.3390/compounds3010022","DOIUrl":"https://doi.org/10.3390/compounds3010022","url":null,"abstract":"Coordination compounds of Co(II), Cu(II), Y(III), Zr(IV) and La(III) ions were synthesized from the N-salicylidene aniline (L) derived from the condensation of aniline with salicylaldhyde and 1,10-phenanthroline (phen) as a secondary mixed ligand. L, phen and their complexes were characterized using various physiochemical methods, such as elemental analyses (CHN), Fourier-transform infrared spectroscopy (FT-IR), molar conductance (Λ), magnetic susceptibility (μeff), proton nuclear magnetic resonance (1H NMR), ultraviolet–visible spectroscopy (UV–Vis) and thermogravimetric analysis (TG/DTG). The analytical and spectroscopic data supporting the chemical formulas of the metal complexes and chelation of L and phen with the metal ions forming octahedral complexes. FT-IR spectra demonstrated that L chelated with metal ions as a bidentate ligand via the oxygen atom of the phenolic group with a band in the range 3378–3437 cm−1 and the nitrogen atom of the azomethine group at 1612 cm−1. In addition, phen chelated through two nitrogen atoms in the range 1525–1565 cm−1. The 1H NMR results confirmed the IR assumption that the ligand connected to the metal ions via the phenolic’s oxygen atom. The molar conductance measurements of the complexes revealed high values of the electrolytic nature of these complexes in the range of 90.40–125.80 S cm2 mol−1. Thermal analysis (TG/DTG) was used to differentiate between coordinated and hydrated water molecules and the thermal stability of the complexes. Finally, the anti-microbial activities of the complexes were investigated against fungi (Candida albicans), Gram-negative bacteria (Escherichia coli and Salmonella typhimurium) and Gram-positive bacteria (Staphylococcus aureus and Micrococcus sp.) using the disc diffusion method. The La(III) complex was significant against C. albicans compared with all other compounds and reference standard control.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"3 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83260430","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: 2
Boronation of Biomass-Derived Materials for Hydrogen Storage 生物质衍生储氢材料的硼化研究
Compounds Pub Date : 2023-03-14 DOI: 10.3390/compounds3010020
A. Lazzarini, Alessia Marino, R. Colaiezzi, O. De Luca, G. Conte, A. Policicchio, A. Aloise, M. Crucianelli
{"title":"Boronation of Biomass-Derived Materials for Hydrogen Storage","authors":"A. Lazzarini, Alessia Marino, R. Colaiezzi, O. De Luca, G. Conte, A. Policicchio, A. Aloise, M. Crucianelli","doi":"10.3390/compounds3010020","DOIUrl":"https://doi.org/10.3390/compounds3010020","url":null,"abstract":"In spite of the widespread range of hydrogen applications as one of the greenest energy vectors, its transportation and storage still remain among the main concerns to be solved in order to definitively kickstart a rapid takeoff of a sustainable H2 economy. The quest for a simple, efficient, and highly reversible release storage technique is a very compelling target. Many studies have been undertaken to increase H2 storage efficiency by exploiting either chemisorption or physisorption processes, or through entrapment on different porous solid materials as sorbent systems. Among these, biomass-derived carbons represent a category of robust, efficient, and low-cost materials. One question that is still open-ended concerns the correlation of H2 uptake with the kind and number of heteroatoms as dopant of the carbonaceous sorbent matrix, such as boron, aiming to increase whenever possible bonding interactions with H2. Furthermore, the preferred choice is a function of the type of hydrogen use, which may involve a short- or long-term storage option. In this article, after a brief overview of the main hydrogen storage methods currently in use, all the currently available techniques for the boronation of activated carbonaceous matrices derived from recycled biomass or agricultural waste are discussed, highlighting the advantages and drawbacks of each of them.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80735021","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: 2
Optimization of a Solid-Phase Extraction Procedure for the Separation of Picrocrocin and Crocins from Saffron Extract 藏红花提取物中苦藏红花素和藏红花素固相萃取工艺的优化
Compounds Pub Date : 2023-03-09 DOI: 10.3390/compounds3010019
Panagiota-Kyriaki Revelou, Eleni Kougianou, Marinos Xagoraris, Haralambos Evangelaras, G. Papadopoulos, C. Kanakis, I. Strati, C. Pappas, P. Tarantilis
{"title":"Optimization of a Solid-Phase Extraction Procedure for the Separation of Picrocrocin and Crocins from Saffron Extract","authors":"Panagiota-Kyriaki Revelou, Eleni Kougianou, Marinos Xagoraris, Haralambos Evangelaras, G. Papadopoulos, C. Kanakis, I. Strati, C. Pappas, P. Tarantilis","doi":"10.3390/compounds3010019","DOIUrl":"https://doi.org/10.3390/compounds3010019","url":null,"abstract":"Saffron is a spice derived from the flower of Crocus sativus used as a flavoring and coloring agent in the food industry which also possesses medicinal properties. In the current study, the optimum Solid Phase Extraction (SPE) conditions for separating picrocrocin and crocins from aqueous saffron extracts were investigated, using Rotatable-Central Composite Design (RCCD) in combination with Response Surface Methodology (RSM). The optimized factors were volume of saffron extract (3 mL), elution solvent (15% v/v ACN/water for picrocrocin; and 50% v/v ACN/water for crocins), and volume of elution solvent (ACN/water) (10 mL). The response factor measured was the UV-Vis absorbance. The presence of picrocrocin and crocins in the solutions obtained from SPE was confirmed using Ultra-Performance Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry (UPLC-QToF-MS). The above optimized SPE procedure provides economy in reagents and consumables.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"23 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86069202","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
Predicting the Average Composition of an AlFeNiTiVZr-Cr Alloy with Machine Learning and X-ray Spectroscopy 用机器学习和x射线光谱学预测AlFeNiTiVZr-Cr合金的平均成分
Compounds Pub Date : 2023-03-03 DOI: 10.3390/compounds3010018
T. Sadat
{"title":"Predicting the Average Composition of an AlFeNiTiVZr-Cr Alloy with Machine Learning and X-ray Spectroscopy","authors":"T. Sadat","doi":"10.3390/compounds3010018","DOIUrl":"https://doi.org/10.3390/compounds3010018","url":null,"abstract":"A multi-principal element alloy (MPEA) is a type of metallic alloy that is composed of multiple metallic elements, with each element making up a significant portion of the alloy. In this study, the initial atomic percentage of elements in an (AlFeNiTiVZr)1-xCrx MPEA alloy as a function of the position on the surface was investigated using machine learning algorithms. Given the absence of a linear relationship between the atomic percentage of elements and their location on the surface, it is not possible to discern any clear association from the dataset. To overcome this non-linear relationship, the prediction of the atomic percentage of elements was accomplished using both decision tree (DT) and random forest (RF) regression models. The models were compared, and the results were found to be consistent with the experimental findings (a coefficient of determination R2 of 0.98 is obtained with the DT algorithm and 0.99 with the RF one). This research demonstrates the potential of machine learning algorithms in the analysis of wavelength-dispersive X-ray spectroscopy (WDS) datasets.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":" 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91413253","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: 2
Abraham Solvation Parameter Model: Revised Predictive Expressions for Solute Transfer into Polydimethylsiloxane Based on Much Larger and Chemically Diverse Datasets 亚伯拉罕溶剂化参数模型:修正的预测表达式溶质转移到聚二甲基硅氧烷基于更大的和化学多样化的数据集
Compounds Pub Date : 2023-02-20 DOI: 10.3390/compounds3010017
Amy Zhou, Laine Longacre, Ramya Motati, W. Acree
{"title":"Abraham Solvation Parameter Model: Revised Predictive Expressions for Solute Transfer into Polydimethylsiloxane Based on Much Larger and Chemically Diverse Datasets","authors":"Amy Zhou, Laine Longacre, Ramya Motati, W. Acree","doi":"10.3390/compounds3010017","DOIUrl":"https://doi.org/10.3390/compounds3010017","url":null,"abstract":"Updated Abraham model correlations are reported for the transfer of organic solutes and inorganic gases to a polydimethylsiloxane coating from both water and the gas phase based on published experimental data for more than 220 different compounds. The derived mathematical expressions back-calculate the observed partitioning behavior to within standard deviations of the residuals of 0.206 and 0.176 log units, respectively.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"115 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79058366","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
Protective Effect of Biflavones from Platonia insignis Mart. against Ethidium Bromide-Induced Lethality in Staphylococcus aureus 双黄酮的保护作用。抗溴化乙锭致金黄色葡萄球菌致死率
Compounds Pub Date : 2023-02-10 DOI: 10.3390/compounds3010016
Andressa Sabrina Guimarães Moura, Júlia de Andrade Ferreira Barreto, A. K. F. E. Silva, Maria Luísa Lima Barreto do Nascimento, Emanuelly E.A. Pinheiro, A. K. S. Moura, J. M. Sousa, José de Souza Lima-Neto, A. M. Citó, H. Coutinho, H. M. Barreto
{"title":"Protective Effect of Biflavones from Platonia insignis Mart. against Ethidium Bromide-Induced Lethality in Staphylococcus aureus","authors":"Andressa Sabrina Guimarães Moura, Júlia de Andrade Ferreira Barreto, A. K. F. E. Silva, Maria Luísa Lima Barreto do Nascimento, Emanuelly E.A. Pinheiro, A. K. S. Moura, J. M. Sousa, José de Souza Lima-Neto, A. M. Citó, H. Coutinho, H. M. Barreto","doi":"10.3390/compounds3010016","DOIUrl":"https://doi.org/10.3390/compounds3010016","url":null,"abstract":"Brazilian flora are highly diverse and have great potential for research into new medicines of plant origin. Platonia insignis Mart. is a fruit tree from the Amazon region with several potential pharmacological applications already demonstrated. The present study aimed to investigate the protective effect of a mixture of the biflavones volkensiflavone and moreloflavone obtained from P. insignis flowers against the lethality induced by ethidium bromide in efflux pump overproducer strains of Staphylococcus aureus. Microdilution tests were performed to determine the minimum inhibitory concentration of ethidium bromide in the absence or presence of biflavones. The addition of biflavones to the growth medium increased the minimum inhibitory concentration of ethidium bromide against all strains tested, indicating that biflavones protected the bacterial cells against cell damage induced by this biocide agent. Comparative analysis of the infrared absorption spectra of each isolated compound, as well as of the associated compounds, demonstrated the complexation reaction, indicating that there was a preferential interaction between the H2N- groups of primary amines of ethidium bromide with the carbonyls of biflavones that formed imines -C=NH. Such complexation could reduce the amount of free ethidium bromide molecules available for DNA intercalation, resulting in the observed protective effect. These results suggest a possible technological application of the biflavones from P. insignis as protective agents against cell damage induced by ethidium bromide.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89948533","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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信