{"title":"XC5H3HC = Y---HO---H2O2 复合物（X = N、P、As 和 Sb；Y = O、S 和 NH）中分子间和分子内氢键相互作用的协同效应：芳香性和交换相互作用的作用","authors":"Tayebeh Hadadi, Mehdi Shahraki, Pouya Karimi","doi":"10.1080/08927022.2024.2340600","DOIUrl":null,"url":null,"abstract":"Intramolecular hydrogen bonding (IHB) interactions were considered in XC5H3HC = Y···HO molecules which include OH···Y unit (Y = O, S and NH) and heteroatom X (X = N, P, As and Sb). Alteration of he...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"38 1","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2024-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC5H3HC = Y···HO···H2O2 complexes (X = N, P, As and Sb; Y = O, S and NH): the role of aromaticity and exchange interactions\",\"authors\":\"Tayebeh Hadadi, Mehdi Shahraki, Pouya Karimi\",\"doi\":\"10.1080/08927022.2024.2340600\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Intramolecular hydrogen bonding (IHB) interactions were considered in XC5H3HC = Y···HO molecules which include OH···Y unit (Y = O, S and NH) and heteroatom X (X = N, P, As and Sb). Alteration of he...\",\"PeriodicalId\":18863,\"journal\":{\"name\":\"Molecular Simulation\",\"volume\":\"38 1\",\"pages\":\"\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-04-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Molecular Simulation\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1080/08927022.2024.2340600\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Simulation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/08927022.2024.2340600","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC5H3HC = Y···HO···H2O2 complexes (X = N, P, As and Sb; Y = O, S and NH): the role of aromaticity and exchange interactions
Intramolecular hydrogen bonding (IHB) interactions were considered in XC5H3HC = Y···HO molecules which include OH···Y unit (Y = O, S and NH) and heteroatom X (X = N, P, As and Sb). Alteration of he...
期刊介绍：
Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.
Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.
The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged.
Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.
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