{"title":"用分子间相互作用指数了解烷烃沸点的变化","authors":"Chao-Tun Cao, and , Chenzhong Cao*, ","doi":"10.1021/acs.jchemed.2c01259","DOIUrl":null,"url":null,"abstract":"<p >By organizing an extracurricular seminar, based on the analysis of the intermolecular dispersion action in normal alkanes, a new topological index (named “Intermolecular Interaction Index (IMI)”) was proposed to express the intermolecular dispersion force. The IMI has an excellent linear relationship with the boiling point (<i>T</i><sub>b</sub>) of normal alkanes containing carbon atoms C<sub>2</sub>–C<sub>40</sub> (standard error only 0.87 K). For <i>T</i><sub>b</sub> of branched alkane isomers, only the addition of a parameter ΔAOEI (“average odd–even index difference”) is needed to establish the correlation equation. The seminar activity promotes students’ ability for molecular structure–property reasoning and provides students with a preliminary understanding of the molecular graph, topological index, and principle of development of quantitative structure–property relationship (QSPR) models.</p>","PeriodicalId":43,"journal":{"name":"Journal of Chemical Education","volume":"100 9","pages":"3652–3658"},"PeriodicalIF":2.5000,"publicationDate":"2023-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Using the Intermolecular Interaction Index to Understand the Change in Boiling Points of Alkanes\",\"authors\":\"Chao-Tun Cao, and , Chenzhong Cao*, \",\"doi\":\"10.1021/acs.jchemed.2c01259\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >By organizing an extracurricular seminar, based on the analysis of the intermolecular dispersion action in normal alkanes, a new topological index (named “Intermolecular Interaction Index (IMI)”) was proposed to express the intermolecular dispersion force. The IMI has an excellent linear relationship with the boiling point (<i>T</i><sub>b</sub>) of normal alkanes containing carbon atoms C<sub>2</sub>–C<sub>40</sub> (standard error only 0.87 K). For <i>T</i><sub>b</sub> of branched alkane isomers, only the addition of a parameter ΔAOEI (“average odd–even index difference”) is needed to establish the correlation equation. The seminar activity promotes students’ ability for molecular structure–property reasoning and provides students with a preliminary understanding of the molecular graph, topological index, and principle of development of quantitative structure–property relationship (QSPR) models.</p>\",\"PeriodicalId\":43,\"journal\":{\"name\":\"Journal of Chemical Education\",\"volume\":\"100 9\",\"pages\":\"3652–3658\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2023-08-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Education\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jchemed.2c01259\",\"RegionNum\":3,\"RegionCategory\":\"教育学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Education","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jchemed.2c01259","RegionNum":3,"RegionCategory":"教育学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Using the Intermolecular Interaction Index to Understand the Change in Boiling Points of Alkanes
By organizing an extracurricular seminar, based on the analysis of the intermolecular dispersion action in normal alkanes, a new topological index (named “Intermolecular Interaction Index (IMI)”) was proposed to express the intermolecular dispersion force. The IMI has an excellent linear relationship with the boiling point (Tb) of normal alkanes containing carbon atoms C2–C40 (standard error only 0.87 K). For Tb of branched alkane isomers, only the addition of a parameter ΔAOEI (“average odd–even index difference”) is needed to establish the correlation equation. The seminar activity promotes students’ ability for molecular structure–property reasoning and provides students with a preliminary understanding of the molecular graph, topological index, and principle of development of quantitative structure–property relationship (QSPR) models.
期刊介绍：
The Journal of Chemical Education is the official journal of the Division of Chemical Education of the American Chemical Society, co-published with the American Chemical Society Publications Division. Launched in 1924, the Journal of Chemical Education is the world’s premier chemical education journal. The Journal publishes peer-reviewed articles and related information as a resource to those in the field of chemical education and to those institutions that serve them. JCE typically addresses chemical content, activities, laboratory experiments, instructional methods, and pedagogies. The Journal serves as a means of communication among people across the world who are interested in the teaching and learning of chemistry. This includes instructors of chemistry from middle school through graduate school, professional staff who support these teaching activities, as well as some scientists in commerce, industry, and government.
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