{"title":"Theorem on rates of alignment of electronegativities of atoms in the process of formation of a chemical bond in a binary molecule","authors":"Michael Perfileev, Vladislav Lyakishev","doi":"10.1007/s10910-024-01655-z","DOIUrl":null,"url":null,"abstract":"<div><p>This work is based on the productive idea of Mulliken about the alignment of electronegativities of atoms in the process of bond formation to their geometric mean value. The paper considers in detail the case of a binary molecule and obtains formulas for the dependence of the current values of the electronegativities of the two atoms forming the molecule on time, and finds a mathematical connection between the current and initial values of electronegativities. Also, in the work the theorem on the relation between the rates of alignment of electronegativities of atoms entering into chemical bonding is formulated and proved, and a special case of this theorem is considered.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"62 9","pages":"2326 - 2333"},"PeriodicalIF":1.7000,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Mathematical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10910-024-01655-z","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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Abstract
This work is based on the productive idea of Mulliken about the alignment of electronegativities of atoms in the process of bond formation to their geometric mean value. The paper considers in detail the case of a binary molecule and obtains formulas for the dependence of the current values of the electronegativities of the two atoms forming the molecule on time, and finds a mathematical connection between the current and initial values of electronegativities. Also, in the work the theorem on the relation between the rates of alignment of electronegativities of atoms entering into chemical bonding is formulated and proved, and a special case of this theorem is considered.
期刊介绍：
The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches.
Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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