Acta Chimica Slovaca

Abstract Anilines and their derivatives are used in industrial production of dyes, pharmaceuticals, plastics, and synthetic antioxidants. Abstraction of electron and formation of a cation radical represent a significant step in the reactivity of this group of substances. The aim of this study was to theoretically investigate the effect of a substituent on the oxidative electrochemical potential of 64 species of aniline derivatives. Quantum-chemical calculations were performed using the composite G4 method. The obtained linear dependences for reaction Gibbs free energies were correlated with the Hammett constants and available experimental values.

Andrea Kováčová

Martin Michalík

Theoretical investigation of aniline derivatives: Correlation of theoretical reaction Gibbs free energies with experimental oxidation potentials

苯胺衍生物的理论研究：理论反应吉布斯自由能与实验氧化电位的关系

Abstract Adsorption of copper atom on benzene surface has been studied at the ab initio MP2 and CCSD(T) theory levels. CCSD(T)/CBS binding energies of the copper atom adsorbed on hollow, top, and bridge positions are 16.77, 19.27 and 21.08 kJ/mol, respectively. Adsorption at the bridge position represents the most stable structure of the Cu-benzene complex with charge transfer from benzene to the copper atom playing a key role.

Jaroslav Granatier

On the nature of copper binding to benzene

苯与铜结合的本质研究

Abstract In this work, theoretical and experimental study of monoethanolamides (MEAD) and diethanolamides (DEAD) is presented. The aim was to investigate the thermodynamics of addition reactions used in the synthesis of MEAD and DEAD. The reactions have exothermic character and alkyl elongation affects the reaction enthalpy of DEAD production reactions. In the experimental part, the prepared MEAD and DEAD samples were preliminary tested as a potential additive in diesel fuel. The research focused on measuring three key properties: i.e., foaming, lubricity, and cetane number. The results suggest that MEAD is a suitable additive for diesel fuel.

Teodora Kocsisová

Theoretical and experimental study of monoethanolamides and diethanolamides as potential additives to fossil diesel fuel

单乙醇酰胺和二乙醇酰胺作为化石柴油燃料潜在添加剂的理论与实验研究

Abstract Soya beans, a vital source of protein, oil, and dietary fibre, are cultivated extensively, with a growing demand since 1950. However, the extensive use of pesticides in soya bean cultivation poses potential risks to human health and the environment, especially given the lack of strict regulations for maximum residue levels in soya-based products within the European Union. This study provides a comprehensive overview of isolation and determination methods of pesticide residues from soya products, emphasising the challenges posed by the high-fat content of soya beans. Various chromatographic techniques coupled with mass spectrometry are discussed for their efficacy in pesticide residues analysis. The manuscript also reviews sample preparation techniques, with a focus on the QuEChERS (Quick, Easy, Cheap, Effective, Rugged, and Safe) method, and its modifications to enhance extraction and purification efficiency. Additionally, the study explores the application of liquid-liquid extraction and solid-phase extraction in the analysis of soya oil and beverages and innovative methods, such as dispersive liquid-liquid microextraction and matrix solid-phase dispersion, for comprehensive pesticide residue analysis. This review highlights the importance of multiresidue analytical methods in ensuring the safety of soya products thereby supporting regulatory compliance and public health protection.

Agneša Szarka

Barbora Vidová

Nicolette Viktoryová

Svetlana Hrouzková

Advancements and challenges in extraction and determination of pesticide residues in soya products

大豆产品中农药残留提取与测定的进展与挑战

Abstract The geometry of trans -HN=NH, cis -HN=NH and N=NH 2 containing no, one or two 15 N labeled atoms was optimized. The corresponding infrared vibrations were evaluated using a linear scaling factor. For each of these compounds at least one vibration can be found, which enables to distinguish between heteroisotopic 14 N= 15 N and homoisotopic 14 N= 14 N or 15 N= 15 N species. Independent of the 15 N labeling, only trans -conformation should be found in the reaction mixture under equilibrium conditions.

Martin Breza

Anton Gatial

Quantum-chemical studies of infrared spectra of <sup>15</sup>N labeled diazene isomers

<sup>15</sup>N标记二氮烯异构体红外光谱的量子化学研究

短名
Journal Impact	0.93
国际分区	CHEMISTRY, MULTIDISCIPLINARY(Q4)

涉及主题	化学有机化学生物物理生物化学量子力学工程类材料科学物理化学遗传学医学热力学复合材料计算机科学色谱法冶金地质学
出版信息	出版商: ，出版周期: ，期刊类型: journal，开源期刊: 否
基本数据	创刊年份: ，原创研究文献占比: 100.00%，自引率:11.10%， Gold OA占比: 100.00%

Acta Chimica Slovaca

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Theoretical investigation of aniline derivatives: Correlation of theoretical reaction Gibbs free energies with experimental oxidation potentials

On the nature of copper binding to benzene

Theoretical and experimental study of monoethanolamides and diethanolamides as potential additives to fossil diesel fuel

Advancements and challenges in extraction and determination of pesticide residues in soya products

Quantum-chemical studies of infrared spectra of ¹⁵N labeled diazene isomers

Theoretical investigation of aniline derivatives: Correlation of theoretical reaction Gibbs free energies with experimental oxidation potentials

On the nature of copper binding to benzene

Theoretical and experimental study of monoethanolamides and diethanolamides as potential additives to fossil diesel fuel

Advancements and challenges in extraction and determination of pesticide residues in soya products

Quantum-chemical studies of infrared spectra of ¹⁵N labeled diazene isomers

Acta Chimica Slovaca

期刊引文格式

有 1 位以上作者的期刊

有 2 位作者的期刊

有 3 位作者的期刊

有 5 位以上作者的期刊

书籍引用格式

学位论文引用格式

网页引用格式

专利引用格式

手工熬夜修改参考文献？研飞自动匹配期刊，一键轻松成稿，支持 Word/WPS

投稿经验分享

Theoretical investigation of aniline derivatives: Correlation of theoretical reaction Gibbs free energies with experimental oxidation potentials

On the nature of copper binding to benzene

Theoretical and experimental study of monoethanolamides and diethanolamides as potential additives to fossil diesel fuel

Advancements and challenges in extraction and determination of pesticide residues in soya products

Quantum-chemical studies of infrared spectra of 15N labeled diazene isomers

Theoretical investigation of aniline derivatives: Correlation of theoretical reaction Gibbs free energies with experimental oxidation potentials

On the nature of copper binding to benzene

Theoretical and experimental study of monoethanolamides and diethanolamides as potential additives to fossil diesel fuel

Advancements and challenges in extraction and determination of pesticide residues in soya products

Quantum-chemical studies of infrared spectra of 15N labeled diazene isomers

Quantum-chemical studies of infrared spectra of ¹⁵N labeled diazene isomers

Quantum-chemical studies of infrared spectra of ¹⁵N labeled diazene isomers