Chemistry in Times of Artificial Intelligence

Chemists have to a large extent gained their knowledge by doing experiments and thus gather data. By putting various data together and then analyzing them, chemists have fostered their understanding of chemistry. Since the 1960s, computer methods have been developed to perform this process from data to information to knowledge. Simultaneously, methods were developed for assisting chemists in solving their fundamental questions such as the prediction of chemical, physical, or biological properties, the design of organic syntheses, and the elucidation of the structure of molecules. This eventually led to a discipline of its own: chemoinformatics. Chemoinformatics has found important applications in the fields of drug discovery, analytical chemistry, organic chemistry, agrichemical research, food science, regulatory science, material science, and process control. From its inception, chemoinformatics has utilized methods from artificial intelligence, an approach that has recently gained more momentum.     

Green chemistry in United States science policy

ABSTRACT

Although optimizing each of the Twelve Principles of Green Chemistry is necessary for achieving the greenest possible chemistry in the lab, there are additional creative ways to promote green chemistry not encompassed by these. Communicating to society the importance of green chemistry beyond the laboratory is essential. Of course, doing this effectively presents distinct challenges to those encountered when designing chemical syntheses. Here, I discuss several observations from my time working in federal science policy as an American Association for the Advancement of Science/American Chemical Society Congressional Science Fellow in the United States Senate. I suggest a practical science policy exercise that could be included as a companion to learning in the laboratory or classroom. This assignment provides an avenue to address broader applications of science to society while exposing students to meaningful ways to be involved in the democratic process beyond voting.     

En Route to Multisurface Chemistry

This article considers what happens when the energy required for a compound to react is supplied by an irradiation lamp instead of by a Bunsen burner. For this purpose real examples are selected from three typical groups of cases. The respective answers obtained should indicate significant moves in organic photochemistry which may be expected to affect the further development of chemistry as a whole in the near future. During this tour d'horizon particular attention is paid to photochemical processes in solids or solvent matrices, light-induced reactions are especially emphasized as key reactions in (natural product) syntheses, and a strong case is made for interpreting the reactions of electronically excited molecules in terms of Salem correlation diagrams.     

Recent advances in terpenoid syntheses from China

Total syntheses of terpenoids play an essential role in the development of synthetic organic chemistry and medicinal science. Chinese synthetic community has made more and more profound contribution to this field and has gradually grown into a major force in the world over the past years. In this review, we shall celebrate the achievement by surveying the recent terpenoid syntheses from China since 2010.     

What History Tells Us about the Distinct Nature of Chemistry

Attention to the history of chemistry can help us recognise the characteristics of chemistry that have helped to maintain it as a separate scientific discipline with a unique identity. Three such features are highlighted in this paper. First, chemistry has maintained a distinct type of theoretical thinking, independent from that of physics even in the era of quantum chemistry. Second, chemical research has always been shaped by its ineliminable practical relevance and usefulness. Third, the lived experience of chemistry, spanning the laboratory, the classroom and everyday life, is distinctive in its multidimensional sensuousness. Furthermore, I argue that the combination of these three features makes chemistry an exemplary science.     

基础有机化学实验教学内容的改革探索

对基础有机化学实验的教学内容进行了全方位、系统化的改革探索。对传统有机化学实验内容,增加了新的知识和实验技术。将有机人名反应、优秀的科研成果改编成新的实验教学项目,同时增设了新的微型实验、绿色实验、原子经济反应实验、全英实验。该实验内容新体系经过多年的教学实践,教学效果有显著提高。     

高压化学

高压化学在现代科学中占有重要的地位,并在过去二十几年中取得了快速的发展。本文简要介绍了高压化学及高压化学研究领域在诸多方面的研究进展,其中包括高压无机化学和高压有机化学,以及高压在化学合成和化学过程研究中的应用,展示了高压化学的研究现状及其在许多方面的应用前景。     

Incorporation of Phytoremediation Strategies into the Introductory Chemistry Laboratory

An undergraduate laboratory exercise appropriate for introductory chemistry courses at the high school or college level is presented. The objective of the laboratory is to introduce the idea that plants can be used to remove contaminants from the environment–a process called phytoremediation. This laboratory connects the disciplines of chemistry and biology while enabling students to learn the skills of measurement, titration, calculation of molarity of an unknown solution, graphing, and interpretation of data.     

Recent Advances in Chemistry of Condensed 4‐Thiazolidinones

The syntheses of condensed 4‐thiazolidinone and its various derivatives are reviewed for the first time. Condensed 4‐thiazolidinones are important scaffolds and versatile substrates in heterocyclic chemistry, as they can be used for the synthesis of a large variety of biologically active compounds such as thiazolotriazines and as raw material for the drug synthesis. The high reactivity of active methylene group next to the carbonyl of the thiazolidin ring represents useful targets for many organic reactions.     

“线上线下-虚实结合”在有机化学实验教学中的应用探索——以正溴丁烷的制备实验为例

In response to the impact of the Covid-19 epidemic on organic chemistry laboratory teaching, this article analyzes and discusses the current limitation of traditional organic chemistry laboratory teaching. Taking the "preparation of n-bromobutane" as an example, a new "online-offline and virtual-actual combination" teaching mode with the combination of "Tencent Meeting, MLabs, laboratory and WeChat group" is introduced. The practice of the new mode of teaching includes the following steps: pre-class online guiding by teacher, student preview and practice based on the virtual simulation platform, students and teacher discussion and operation in laboratory, and post-classcomprehensive assessment and Q&A", and good teaching effects have been received. It is significant in cultivating and improving the independent innovation and practical ability, and provides reference for the organic chemistry laboratory teaching reform and also lays a foundation for the construction of "outstanding course" of organic chemistry.     

Materials Chemistry of 1,2,3-Selenadiazoles

Abstract

The organic chemistry of 1,2,3-selenadiazoles has been explored to a greater extent due to the fact that the chemistry of 1,2,3-selenadiazoles mostly is driven by its facile decomposition via elimination of a nitrogen molecule and formation of selenaketocarben and/or its dimerization to 1,4-diselenin. The reactions of 1,2,3-selenadiazoles directly with various transition metal compounds have resulted in unique organo-selenium transition metal complexes. However, the materials chemistry of 1,2,3-selenadiazoles has not appeared in literature prior to the first publication on the subject from our laboratory in 2003. To, the best of our knowledge, no research group is engaged in such an activity. We, have exclusively explored the potential of 1,2,3-selenadiazoles for their effective utilization in synthesis of semiconductor nano particles or nano powder and in this lecture, the results and methodology for the same would be discussed.     

The Symbiotic Relationship Between Drug Discovery and Organic Chemistry

All pharmaceutical products contain organic molecules; the source may be a natural product or a fully synthetic molecule, or a combination of both. Thus, it follows that organic chemistry underpins both existing and upcoming pharmaceutical products. The reverse relationship has also affected organic synthesis, changing its landscape towards increasingly complex targets. This Review article sets out to give a concise appraisal of this symbiotic relationship between organic chemistry and drug discovery, along with a discussion of the design concepts and highlighting key milestones along the journey. In particular, criteria for a high-quality compound library design enabling efficient virtual navigation of chemical space, as well as rise and fall of concepts for its synthetic exploration (such as combinatorial chemistry; diversity-, biology-, lead-, or fragment-oriented syntheses; and DNA-encoded libraries) are critically surveyed.     

Microreaction Technology for Synthetic Chemistry

Microreaction technology as an emerging tool for synthetic chemistry has been extensively applied in academic and industrial researches. Normally, synthetic chemists used to running reactions in the classical glassware for centuries are unfamiliar and unaccustomed to use microreaction technology for routine synthetic work. This review tries to give a general introduction of the capabilities of microreaction technology. After introducing the origin and history of microreaction technology, we review and discuss mainly several synthetic examples of high T‐P reactions, hazardous reactions, flash chemistry, polymerization, photochemistry, electrochemistry and multistep API's syntheses to demonstrate the capabilities of microreactors. A summary and perspectives on microreactor technology are also given in this paper. It is anticipated that more and more chemists will understand the capabilities and limitations of microreaction technology, and could work together with chemical engineers for the synergic development of chemistry and chemical engineering.     

Organic Chemistry on Solid Supports

Until recently, repetitive solid-phase synthesis procedures were used predominantly for the preparation of oligomers such as peptides, oligosaccharides, peptoids, oligocarbamates, peptide vinylogues, oligomers of pyrrolin-4-one, peptide phosphates, and peptide nucleic acids. However, the oligomers thus produced have a limited range of possible backbone structures due to the restricted number of building blocks and synthetic techniques available. Biologically active compounds of this type are generally not suitable as therapeutic agents but can serve as lead structures for optimization. “Combinatorial organic synthesis” has been developed with the aim of obtaining low molecular weight compounds by pathways other than those of oligomer synthesis. This concept was first described in 1971 by Ugi.^[56f,g,59c] Combinatorial synthesis offers new strategies for preparing diverse molecules, which can then be screened to provide lead structures. Combinatorial chemistry is compatible with both solution-phase and solid-phase synthesis. Moreover, this approach is conducive to automation, as proven by recent successes in the synthesis of peptide libraries. These developments have led to a renaissance in solid-phase organic synthesis (SPOS), which has been in use since the 1970s. Fully automated combinatorial chemistry relies not only on the testing and optimization of known chemical reactions on solid supports, but also on the development of highly efficient techniques for simultaneous multiple syntheses. Almost all of the standard reactions in organic chemistry can be carried out using suitable supports, anchors, and protecting groups with all the advantages of solid-phase synthesis, which until now have been exploited only sporadically by synthetic organic chemists. Among the reported organic reactions developed on solid supports are Diels–Alder reactions, 1,3-dipolar cycloadditions, Wittig and Wittig–Horner reactions, Michael additions, oxidations, reductions, and Pd-catalyzed C? C bond formation. In this article we present a comprehensive review of the previously published solid-phase syntheses of nonpeptidic organic compounds.     

学用并重,教研融合——胶体与界面化学研究生课程的改革实践

有机化学是许多理工农医专业的基础课,其知识点丰富且有一定难度,这些因素使得课后答疑的需求量大且时效性较强。在互联网环境发达茁壮的今天,利用互联网构建教学答疑平台对线下答疑进行补充可以成为辅助教学的一种重要手段。浙江大学化学系学业指导中心有机化学答疑组在摸索尝试后成功建设了一种有机化学教学辅助公共答疑平台,正式运营一年中,得到了来自各个院系学生的积极参与及化学系师生的鼎力支持,评价良好。本文将介绍利用学生志愿者组织及QQ群建设实现公共答疑平台的方法、效果与改进方向。     

高校化学教学实验室小型试剂库改造

有机化学实验是培养学生掌握实验基本技能和技术、提高动手能力的必修课。有机化学实验产生的废液成分复杂,尽管目前广大师生的环保意识比较强,实验室废液能够做到分类收集并交由有资质的公司进行处理,但是完全依赖环保公司的处理成本比较高。因此我们尝试对有机化学实验室产生的废液进行实验室原点处理,真正做到谁污染、谁治理,有效降低废液的处理成本,并实现有机试剂的循环使用。     

Enzymes as Catalysts in Synthetic Organic Chemistry [New Synthetic Methods (53)]

Enzymes have great potential as catalysts for use in synthetic organic chemistry. Applications of enzymes in synthesis have so far been limited to a relatively small number of largescale hydrolytic processes used in industry, and to a large number of small-scale syntheses of materials used in analytical procedures and in research. Changes in the technology for production of enzymes (in part attributable to improved methods from classical microbiology, and in part to the promise of genetic engineering) and for their stabilization and manipulation now make these catalysts practical for wider use in large-scale synthetic organic chemistry. This paper reviews the status of the rapidly developing field of enzyme-catalyzed organic synthesis, and outlines both present opportunities and probable future developments in this field.     

论化学科学经验的传递机制——兼论化学课堂教学的最基本功能

从哲学本体论视角论述了化学科学经验传递机制,认为化学科学经验的课程化、教师化和学生化是化学科学经验传递的3个阶段,化学科学经验的学生化是化学课堂教学的最基本功能.     

Chemistry of polynuclear transition-metal complexes in ionic liquids

Transition-metal chemistry in ionic liquids (IL) has achieved intrinsic fascination in the last few years. The use of an IL as environmental friendly solvent, offers many advantages over traditional materials synthesis methods. The change from molecular to ionic reaction media leads to new types of materials being accessible. Room-temperature IL have been found to be excellent media for stabilising transition-metal clusters in solution and to crystallise homo- and heteronuclear transition-metal complexes and clusters. Furthermore, the use of IL as solvent provides the option to replace high-temperature routes, such as crystallisation from the melt or gas-phase deposition, by convenient room- or low-temperature syntheses. Inorganic IL composed of alkali metal cations and polynuclear transition-metal cluster anions are also known. Each of these areas will be discussed briefly in this contribution.     

基于二维MOFs构建MicroRNA荧光传感器的综合分析化学实验及"赛学结合、三位一体评价"的教学模式设计

本综合性实验将二维金属有机框架(2D MOFs)和MicroRNA (miRNA)分析等前沿研究领域引入化学(材料)本科和研究生实验教学中。主要包括2DMOFs材料的合成及表征、基于2DMOFs的荧光核酸探针构建以及将探针用于miRNA荧光分析等,共10个学时。所需掌握的实验技能包含溶剂热法、离心分散和外标法等基本材料合成和分析化学操作以及荧光、红外、X射线粉末衍射等材料表征和分析方法。我们在实验中实施了一种新型的"赛学结合、三位一体评价"教学模式。在该模式中,学生分组开展团队作业、实验和汇报,不仅要记录实验现象和结果,还需对实验过程录像并总结做成PPT。各组间通过"PPT答辩、实验报告和录像"等进行比赛,三位一体决出成绩。学生在实验中不仅学习了大量实验技能,提高了动手能力,拓展了学术视野;而且通过比赛和教学相结合,激发了你追我赶的学习热情,培养了团队合作精神,调动了学习的主观能动性。该实验和教学模式也适合推广至其他综合化学实验教学中。