{"目录":[{"abstractInfo":"","abstractInfoCn":"","abstractInfoEn":"","articleNo":"20250300","authorCnList":[],"authorEnList":[],"authorList":[],"authors":"","authorsCn":"","authorsEn":"","categoryName":"目录","categoryNameCn":"目录","categoryNameEn":"CONTENTS","citation":". 第40卷第3期封面和目次. 大学化学, 2025, 40(3): 0-0.","citationCn":". 第40卷第3期封面和目次. 大学化学, 2025, 40(3): 0-0.","citationEn":". . University Chemistry, 2025, 40(3): 0-0.","doi":"","figContent":"","figList":[],"firstFig":"","fpage":"0","highCitedState":"","htmlCount":42,"htmlFile":"","id":"617defc5-4848-4c6a-8ed9-7ed06306d05f","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"","keywordCn":"","keywordCnList":[],"keywordEn":"","keywordEnList":[],"keywordList":[],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"0","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"","recommendState":"","releaseState":"1","secCount":0,"title":"第40卷第3期封面和目次","titleCn":"第40卷第3期封面和目次","titleEn":"","viewCount":279,"volume":"40","year":2025}],"专题":[{"abstractInfo":"理论化学致力于深入探究化学反应的本质,而计算化学则因其方法的广泛适用性得到普遍认可。这两个领域的协同作用在促进学科融合方面起着关键的作用。因此,在理论与计算化学课程中也应该思考如何利用这两个领域在推动学科交叉发展中的重要性和独特贡献进行教学。在“中国教育现代化”理念的指导下,作者在研究生理论与计算化学课程中引入了前沿讲座,以期通过聚焦理论与计算化学又涵盖多个领域的讲座进行授课,帮助学生突破思维局限和信息壁垒,构建从具体知识点到广阔知识网络的完整认知框架,从而认识到理论与计算化学与整个“大化学”学科以及其他自然科学学科的密切联系。本文对吉林大学“理论与计算化学”课程顶层设计思想与具体实施过程进行了阐述,展示了以讲座为核心的“基础理论+专题讲座+实践操作”创新教学模式,力求实现“1+1+1>3”的教学效果。本文希望能为高校理论与计算化学类课程教学提供可借鉴的思路和方案,以更好适应中国教育现代化的发展需求。","abstractInfoCn":"理论化学致力于深入探究化学反应的本质,而计算化学则因其方法的广泛适用性得到普遍认可。这两个领域的协同作用在促进学科融合方面起着关键的作用。因此,在理论与计算化学课程中也应该思考如何利用这两个领域在推动学科交叉发展中的重要性和独特贡献进行教学。在“中国教育现代化”理念的指导下,作者在研究生理论与计算化学课程中引入了前沿讲座,以期通过聚焦理论与计算化学又涵盖多个领域的讲座进行授课,帮助学生突破思维局限和信息壁垒,构建从具体知识点到广阔知识网络的完整认知框架,从而认识到理论与计算化学与整个“大化学”学科以及其他自然科学学科的密切联系。本文对吉林大学“理论与计算化学”课程顶层设计思想与具体实施过程进行了阐述,展示了以讲座为核心的“基础理论+专题讲座+实践操作”创新教学模式,力求实现“1+1+1>3”的教学效果。本文希望能为高校理论与计算化学类课程教学提供可借鉴的思路和方案,以更好适应中国教育现代化的发展需求。","abstractInfoEn":"Theoretical chemistry delves into the essence of chemical reactions, and computational chemistry is widely recognized for its versatile applicability. Together, they significantly enhance interdisciplinary integration. This paper examines the use of these disciplines to foster interdisciplinary development within educational settings, particularly under the “Modernization of Chinese Education” initiative. It introduces a novel integration of cutting-edge lectures into graduate theoretical and computational chemistry course. This curriculum design seeks to dismantle cognitive barriers and break down information silos of students, fostering a comprehensive cognitive framework that connects specific points to a broader knowledge network, highlighting the integral role of theoretical and computational chemistry within the wider discipline of chemistry and other natural sciences. The paper details the top-level design and practical implementation of the “Theoretical and Computational Chemistry” course at Jilin University, showing an innovative teaching mode centered around “fundamental theory + specialized lectures + practical exercises”, to achieve an educational synergy described by the formula “1+1+1>3”. The study aims to provide referenceable insights and methodologies for enhancing theoretical and computational chemistry course at universities, aligning with the evolving demands of modern Chinese education.","articleNo":"20250301","authorCnList":["李辉"," 聂嘉"," 吕中元"," 钱虎军"," 朱有亮"," 白福全"," 曲泽星"," 钟荣林"],"authorEnList":["Hui Li"," Jia Nie"," Zhongyuan Lü"," Hujun Qian"," Youliang Zhu"," Fuquan Bai"," Zexing Qu"," Ronglin Zhong"],"authorList":["李辉"," 聂嘉"," 吕中元"," 钱虎军"," 朱有亮"," 白福全"," 曲泽星"," 钟荣林"],"authors":"李辉, 聂嘉, 吕中元, 钱虎军, 朱有亮, 白福全, 曲泽星, 钟荣林","authorsCn":"李辉, 聂嘉, 吕中元, 钱虎军, 朱有亮, 白福全, 曲泽星, 钟荣林","authorsEn":"Hui Li, Jia Nie, Zhongyuan Lü, Hujun Qian, Youliang Zhu, Fuquan Bai, Zexing Qu, Ronglin Zhong","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"李辉, 聂嘉, 吕中元, 钱虎军, 朱有亮, 白福全, 曲泽星, 钟荣林. “中国教育现代化”理念指导下理论与计算化学课程讲座模式建设. 大学化学, 2025, 40(3): 1-9. doi: 10.3866/PKU.DXHX202402007.","citationCn":"李辉, 聂嘉, 吕中元, 钱虎军, 朱有亮, 白福全, 曲泽星, 钟荣林. “中国教育现代化”理念指导下理论与计算化学课程讲座模式建设. 大学化学, 2025, 40(3): 1-9. doi: 10.3866/PKU.DXHX202402007.","citationEn":"李辉, 聂嘉, 吕中元, 钱虎军, 朱有亮, 白福全, 曲泽星, 钟荣林. Developing a Lecture Mode for Theoretical and Computational Chemistry Curriculum under the “Modernization of Chinese Education” Initiative. University Chemistry, 2025, 40(3): 1-9. doi: 10.3866/PKU.DXHX202402007.","doi":"10.3866/PKU.DXHX202402007","figContent":"","figList":[],"firstFig":"","fpage":"1","highCitedState":"","htmlCount":45,"htmlFile":"","id":"1eabcd40-cf32-4cf4-97b5-69ef57449b35","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"理论与计算化学课程, 讲座模式, 研究生教育, 教学改革, 中国教育现代化","keywordCn":"理论与计算化学课程, 讲座模式, 研究生教育, 教学改革, 中国教育现代化","keywordCnList":["理论与计算化学课程"," 讲座模式"," 研究生教育"," 教学改革"," 中国教育现代化"],"keywordEn":"Theoretical and computational chemistry course, Lecture mode, Graduate education, Educational reform, Modernization of Chinese education","keywordEnList":["Theoretical and computational chemistry course"," Lecture mode"," Graduate education"," Educational reform"," Modernization of Chinese education"],"keywordList":["理论与计算化学课程"," 讲座模式"," 研究生教育"," 教学改革"," 中国教育现代化"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"9","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-04-18","recommendState":"","releaseState":"1","secCount":0,"title":"“中国教育现代化”理念指导下理论与计算化学课程讲座模式建设","titleCn":"“中国教育现代化”理念指导下理论与计算化学课程讲座模式建设","titleEn":"Developing a Lecture Mode for Theoretical and Computational Chemistry Curriculum under the “Modernization of Chinese Education” Initiative","viewCount":327,"volume":"40","year":2025},{"abstractInfo":"常用的密度泛函理论量子化学计算需要为交换相关泛函设置参数。电子间交换作用也就成为计算化学教学中经常提及的重要物理量。为了便于学生理解交换作用,以氦原子和碳原子为例,利用现有结构化学教材中的知识,本文阐释了交换作用与一学课程讲座模式建设","titleCn":"“中国教育现代化”理念指导下理论与计算化学课程讲座模式建设","titleEn":"Developing a Lecture Mode for Theoretical and Computational Chemistry Curriculum under the “Modernization of Chinese Education” Initiative","viewCount":327,"volume":"40","year":2025},{"abstractInfo":"常用的密度泛函理论量子化学计算需要为交换相关泛函设置参数。电子间交换作用也就成为计算化学教学中经常提及的重要物理量。为了便于学生理解交换作用,以氦原子和碳原子为例,利用现有结构化学教材中的知识,本文阐释了交换作用与一般库仑作用的区别,为何交换作用源于泡利原理,以及如何通过交换作用理解洪特规则。","abstractInfoCn":"常用的密度泛函理论量子化学计算需要为交换相关泛函设置参数。电子间交换作用也就成为计算化学教学中经常提及的重要物理量。为了便于学生理解交换作用,以氦原子和碳原子为例,利用现有结构化学教材中的知识,本文阐释了交换作用与一般库仑作用的区别,为何交换作用源于泡利原理,以及如何通过交换作用理解洪特规则。","abstractInfoEn":"In density functional theory (DFT) quantum chemistry calculations, it is necessary to set parameters for the exchange-correlation functional. Consequently, electronic exchange interaction becomes an important physical quantity frequently mentioned in computational chemistry courses. To facilitate students’ better understanding of exchange interaction, this article uses helium and carbon atoms as examples to discuss the difference between exchange interaction and the common Coulomb interaction, explain why the exchange interaction originates from the Pauli exclusion principle, and illustrate how Hund’s rule can be understood through the exchange interaction.","articleNo":"20250302","authorCnList":["降雅男"," 马玉臣"],"authorEnList":["Yanan Jiang"," Yuchen Ma"],"authorList":["降雅男"," 马玉臣"],"authors":"降雅男, 马玉臣","authorsCn":"降雅男, 马玉臣","authorsEn":"Yanan Jiang, Yuchen Ma","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"降雅男, 马玉臣. 浅谈量子化学计算中的电子间交换作用. 大学化学, 2025, 40(3): 10-15. doi: 10.12461/PKU.DXHX202402058.","citationCn":"降雅男, 马玉臣. 浅谈量子化学计算中的电子间交换作用. 大学化学, 2025, 40(3): 10-15. doi: 10.12461/PKU.DXHX202402058.","citationEn":"降雅男, 马玉臣. Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations. University Chemistry, 2025, 40(3): 10-15. doi: 10.12461/PKU.DXHX202402058.","doi":"10.12461/PKU.DXHX202402058","figContent":"","figList":[],"firstFig":"","fpage":"10","highCitedState":"","htmlCount":33,"htmlFile":"","id":"f8a56913-142b-4cdf-869a-4062929fc060","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"计算化学, 电子交换作用, 泡利不相容原理, 洪特规则","keywordCn":"计算化学, 电子交换作用, 泡利不相容原理, 洪特规则","keywordCnList":["计算化学"," 电子交换作用"," 泡利不相容原理"," 洪特规则"],"keywordEn":"Computational chemistry, Electronic exchange interaction, Pauli exclusion principle, Hund’s rule","keywordEnList":["Computational chemistry"," Electronic exchange interaction"," Pauli exclusion principle"," Hund’s rule"],"keywordList":["计算化学"," 电子交换作用"," 泡利不相容原理"," 洪特规则"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"15","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-08-15","recommendState":"","releaseState":"1","secCount":0,"title":"浅谈量子化学计算中的电子间交换作用","titleCn":"浅谈量子化学计算中的电子间交换作用","titleEn":"Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations","viewCount":321,"volume":"40","year":2025},{"abstractInfo":"本文研究课题“碘催化氯苯的氯代反应”来源于2021年全国统考高考化学试卷(浙江卷)的考题,其试题背后隐含了一系列化学基本概念和基本理论。前期文献对该题目进行了研究,所得结果与高考题目中的描述不一致。本文用密度泛函理论(DFT)方法重新对该反应进行了系统研究,确立了反应的催化活性组分及其形成机理,计算了氯苯氯代反应的分子机制、反应的热力学和动力学性质,比较了邻位、间位及对位取代的反应性能,分析了电子效应和空间效应对反应性能的影响。本文计算结果与高考题目中的描述一致,表明了该题目的严谨性和科学性。本文研究结果有助于学生加深对芳香化合物亲电取代反应的认识和理解。","abstractInfoCn":"本文研究课题“碘催化氯苯的氯代反应”来源于2021年全国统考高考化学试卷(浙江卷)的考题,其试题背后隐含了一系列化学基本概念和基本理论。前期文献对该题目进行了研究,所得结果与高考题目中的描述不一致。本文用密度泛函理论(DFT)方法重新对该反应进行了系统研究,确立了反应的催化活性组分及其形成机理,计算了氯苯氯代反应的分子机制、反应的热力学和动力学性质,比较了邻位、间位及对位取代的反应性能,分析了电子效应和空间效应对反应性能的影响。本文计算结果与高考题目中的描述一致,表明了该题目的严谨性和科学性。本文研究结果有助于学生加深对芳香化合物亲电取代反应的认识和理解。","abstractInfoEn":"This paper explores the “Iodine-Catalyzed Chlorination Reaction of Chlorobenzene”, a topic derived from a question in the 2021 National College Entrance Examination chemistry paper for Zhejiang, which embodies a myriad of fundamental chemical concepts and theories. Previous work has delved into this topic, yet their findings diverged from the descriptions provided in the exam paper. Utilizing Density Functional Theory (DFT) calculations, this study conducts a comprehensive reexamination of the reaction, identifying the catalytically active component and its formation mechanism. It elucidates the molecular mechanisms, thermodynamics, and kinetics of the chlorination reaction of chlorobenzene, evaluates the reactivity of ortho<\/i>, meta<\/i>, and para<\/i> substitutions, and investigates the impact of electronic and steric effects on the reactivity. The computational results align with the description in the exam paper, affirming the question’s precision and scientific accuracy. The insights gained from this research significantly contribute to students’ deeper understanding of electrophilic aromatic substitution reactions in aromatic compounds.","articleNo":"20250303","authorCnList":["闫虹廷"," 冯爱利"," 朱荣秀"," 刘磊"," 张冬菊"],"authorEnList":["Hongting Yan"," Aili Feng"," Rongxiu Zhu"," Lei Liu"," Dongju Zhang"],"authorList":["闫虹廷"," 冯爱利"," 朱荣秀"," 刘磊"," 张冬菊"],"authors":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊","authorsCn":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊","authorsEn":"Hongting Yan, Aili Feng, Rongxiu Zhu, Lei Liu, Dongju Zhang","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊. 计算化学方法再探“碘催化氯苯的氯代反应”. 大学化学, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010.","citationCn":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊. 计算化学方法再探“碘催化氯苯的氯代反应”. 大学化学, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010.","citationEn":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊. Reexamination of the Iodine-Catalyzed Chlorination Reaction of Ctry, Electronic exchange interaction, Pauli exclusion principle, Hund’s rule","keywordEnList":["Computational chemistry"," Electronic exchange interaction"," Pauli exclusion principle"," Hund’s rule"],"keywordList":["计算化学"," 电子交换作用"," 泡利不相容原理"," 洪特规则"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"15","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-08-15","recommendState":"","releaseState":"1","secCount":0,"title":"浅谈量子化学计算中的电子间交换作用","titleCn":"浅谈量子化学计算中的电子间交换作用","titleEn":"Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations","viewCount":321,"volume":"40","year":2025},{"abstractInfo":"本文研究课题“碘催化氯苯的氯代反应”来源于2021年全国统考高考化学试卷(浙江卷)的考题,其试题背后隐含了一系列化学基本概念和基本理论。前期文献对该题目进行了研究,所得结果与高考题目中的描述不一致。本文用密度泛函理论(DFT)方法重新对该反应进行了系统研究,确立了反应的催化活性组分及其形成机理,计算了氯苯氯代反应的分子机制、反应的热力学和动力学性质,比较了邻位、间位及对位取代的反应性能,分析了电子效应和空间效应对反应性能的影响。本文计算结果与高考题目中的描述一致,表明了该题目的严谨性和科学性。本文研究结果有助于学生加深对芳香化合物亲电取代反应的认识和理解。","abstractInfoCn":"本文研究课题“碘催化氯苯的氯代反应”来源于2021年全国统考高考化学试卷(浙江卷)的考题,其试题背后隐含了一系列化学基本概念和基本理论。前期文献对该题目进行了研究,所得结果与高考题目中的描述不一致。本文用密度泛函理论(DFT)方法重新对该反应进行了系统研究,确立了反应的催化活性组分及其形成机理,计算了氯苯氯代反应的分子机制、反应的热力学和动力学性质,比较了邻位、间位及对位取代的反应性能,分析了电子效应和空间效应对反应性能的影响。本文计算结果与高考题目中的描述一致,表明了该题目的严谨性和科学性。本文研究结果有助于学生加深对芳香化合物亲电取代反应的认识和理解。","abstractInfoEn":"This paper explores the “Iodine-Catalyzed Chlorination Reaction of Chlorobenzene”, a topic derived from a question in the 2021 National College Entrance Examination chemistry paper for Zhejiang, which embodies a myriad of fundamental chemical concepts and theories. Previous work has delved into this topic, yet their findings diverged from the descriptions provided in the exam paper. Utilizing Density Functional Theory (DFT) calculations, this study conducts a comprehensive reexamination of the reaction, identifying the catalytically active component and its formation mechanism. It elucidates the molecular mechanisms, thermodynamics, and kinetics of the chlorination reaction of chlorobenzene, evaluates the reactivity of ortho<\/i>, meta<\/i>, and para<\/i> substitutions, and investigates the impact of electronic and steric effects on the reactivity. The computational results align with the description in the exam paper, affirming the question’s precision and scientific accuracy. The insights gained from this research significantly contribute to students’ deeper understanding of electrophilic aromatic substitution reactions in aromatic compounds.","articleNo":"20250303","authorCnList":["闫虹廷"," 冯爱利"," 朱荣秀"," 刘磊"," 张冬菊"],"authorEnList":["Hongting Yan"," Aili Feng"," Rongxiu Zhu"," Lei Liu"," Dongju Zhang"],"authorList":["闫虹廷"," 冯爱利"," 朱荣秀"," 刘磊"," 张冬菊"],"authors":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊","authorsCn":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊","authorsEn":"Hongting Yan, Aili Feng, Rongxiu Zhu, Lei Liu, Dongju Zhang","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊. 计算化学方法再探“碘催化氯苯的氯代反应”. 大学化学, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010.","citationCn":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊. 计算化学方法再探“碘催化氯苯的氯代反应”. 大学化学, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010.","citationEn":"闫虹廷, 冯爱利, 朱荣秀, 刘磊, 张冬菊. Reexamination of the Iodine-Catalyzed Chlorination Reaction of Chlorobenzene Using Computational Chemistry Methods. University Chemistry, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010.","doi":"10.12461/PKU.DXHX202403010","figContent":"","figList":[],"firstFig":"","fpage":"16","highCitedState":"","htmlCount":64,"htmlFile":"","id":"83d09aae-eed8-4ec3-9adf-437cb67671f6","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"氯苯, 氯代, 碘, 反应机理, 计算化学","keywordCn":"氯苯, 氯代, 碘, 反应机理, 计算化学","keywordCnList":["氯苯"," 氯代"," 碘"," 反应机理"," 计算化学"],"keywordEn":"Chlorobenzene, Chlorination, Iodine, Reaction Mechanism, Computation Chemistry","keywordEnList":["Chlorobenzene"," Chlorination"," Iodine"," Reaction Mechanism"," Computation Chemistry"],"keywordList":["氯苯"," 氯代"," 碘"," 反应机理"," 计算化学"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"22","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-09-02","recommendState":"","releaseState":"1","secCount":0,"title":"计算化学方法再探“碘催化氯苯的氯代反应”","titleCn":"计算化学方法再探“碘催化氯苯的氯代反应”","titleEn":"Reexamination of the Iodine-Catalyzed Chlorination Reaction of Chlorobenzene Using Computational Chemistry Methods","viewCount":396,"volume":"40","year":2025},{"abstractInfo":"本实验拟训练本科生使用Excel软件通过休克尔分子轨道(HMO)法解得的π<\/i>分子轨道数据绘制切面等值线图,可以直观地展示出诸如丁二烯和苯等简单共轭体系的π<\/i>电子分布及性质。通过实验做出的图形能用于解决具体的化学问题和总结规律,如总结π<\/i>轨道的节面个数与能级关系和判定电环化反应的立体选择性等。该实验将量子化学计算与分子结构性质预测相结合,有助于本科生掌握分子轨道理论的应用,且易于推广。","abstractInfoCn":"本实验拟训练本科生使用Excel软件通过休克尔分子轨道(HMO)法解得的π<\/i>分子轨道数据绘制切面等值线图,可以直观地展示出诸如丁二烯和苯等简单共轭体系的π<\/i>电子分布及性质。通过实验做出的图形能用于解决具体的化学问题和总结规律,如总结π<\/i>轨道的节面个数与能级关系和判定电环化反应的立体选择性等。该实验将量子化学计算与分子结构性质预测相结合,有助于本科生掌握分子轨道理论的应用,且易于推广。","abstractInfoEn":"This experiment aims to train undergraduate students to use Excel to generate cross-sectional contour maps of π<\/i> molecular orbitals through the Hückel molecular orbital (HMO) method. These maps can intuitively display the π<\/i> electron distribution and properties of simple conjugate systems, such as butadiene and benzene. The contour maps generated from this experiment can be used to address specific chemical problems and summarize chemical principles, such as the relationship between the number of nodal surfaces and energy levels of π<\/i> orbitals, and determining the stereoselectivity of electrocyclization reactions. By combining quantum chemical calculations with molecular structural property predictions, this experiment helps undergraduate students master the application of molecular orbital theory and is easy to promote.","articleNo":"20250304","authorCnList":["徐菁涵"," 汪洋"," 魏东辉"],"authorEnList":["Jinghan Xu"," Yang Wang"," Donghui Wei"],"authorList":["徐菁涵"," 汪洋"," 魏东辉"],"authors":"徐菁涵, 汪洋, 魏东辉","authorsCn":"徐菁涵, 汪洋, 魏东辉","authorsEn":"Jinghan Xu, Yang Wang, Donghui Wei","categoryName":"专题","categoryNameCn":"专题","categoryNameEn":"Special Subject","citation":"徐菁涵, 汪洋, 魏东辉. 绘制π<\/i>分子轨道的切面等值线图. 大学化学, 2025, 40(3): 23-29. doi: 10.12461/PKU.DXHX202403023.","citationCn":"徐菁涵, 汪洋, 魏东辉. 绘制π<\/i>分子轨道的切面等值线图. 大学化学, 2025, 40(3): 23-29. doi: 10.12461/PKU.DXHX202403023.","citationEn":"徐菁涵, 汪洋, 魏东辉. Drawing Cross-Sectional Contour Maps of π<\/i> Molecular Orbitals. University Chemistry, 2025, 40(3): 23-29. doi: 10.12461/PKU.DXHX202403023.","doi":"10.12461/PKU.DXHX202403023","figContent":"","figList":[],"firstFig":"","fpage":"23","highCitedState":"","htmlCount":27,"htmlFile":"","id":"10fe8688-e295-4877-a70e-eed216b6983e","issnPpub":"1000-8438","issue":"3","journalPublishId":"dxhx","journalReferenceCodeType":0,"journalTitleCn":"大学化学","journalTitleEn":"University Chemistry","keyword":"HMO方法, 分子轨道, Excel, 切面等值线图","keywordCn":"HMO方法, 分子轨道, Excel, 切面等值线图","keywordCnList":["HMO方法"," 分子轨道"," Excel"," 切面等值线图"],"keywordEn":"HMO method, Molecular orbitals, Excel, Cross-sectional contour maps","keywordEnList":["HMO method"," Molecular orbitals"," Excel"," Cross-sectional contour maps"],"keywordList":["HMO方法"," 分子轨道"," Excel"," 切面等值线图"],"language":"","latestInfo":"","latestState":"","latestStateEn":"","lpage":"29","oldUrl":"http://www.dxhx.pku.edu.cn/CN/full","pdfDownCount":0,"pdfSize":0,"pubDate":"2024-05-31","recommendState":"","releaseState":"1","secCount":0,"title":"绘制π<\/i>分子轨道的切面等值线图","titleCn":"绘制π<\/i>分子轨道的切面等值线图","titleEn":"Drawing Cross-Sectional Contour Maps of π<\/i> Molecular Orbitals","viewCount":276,"volume":"40","year":2025},{"abstractInfo":"针对CO2<\/sub>还原光催化剂合成的传统实验教学尚未能让学生充分理解光催化还原过程,且未能接触到最新的科研前沿。对此,通过高通量筛选及第一性原理方法模拟光催化剂的设计及性质分析,创新建立了CO2<\/sub>还原光催化剂设计及性质分析的虚拟仿真实验教学方法,为学生提供一个全程参与式、及时信息反馈与操作指导的多功能虚拟仿真平台。极大缩短了实验时间成本,大幅度提高了实验效率。此教学方法,不论从科学角度还是新颖角度都引起了学生的兴趣和关注,经过操作实践后取得了优异的成效。","abstractInfoCn":"针对CO2<\/sub>还原光催化剂合成的传统实验教学尚未能让学生充分理解光催化还原过程,且未能接触到最新的科研前沿。对此,通过高通量筛选及第一性原理方法模拟光催化剂的设计及性质分析,创新建立了CO2<\/sub>还原光催化剂设计及性质分析的虚拟仿真实验教学方法,为学生提供一个全程参与式、及时信息反馈 Photochemical defluorinative functionalization of <i>α</i>‐polyfluorinated carbonyls <i>via</i> spin‐center shift

Citation: Zele Chen, Jiarong Chen, Jun Xuan. Photochemical defluorinative functionalization of α‐polyfluorinated carbonyls via spin‐center shift[J]. Chinese Chemical Letters, ;2022, 33(6): 2763-2764. doi: 10.1016/j.cclet.2022.03.094 shu

Photochemical defluorinative functionalization of α‐polyfluorinated carbonyls via spin‐center shift

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