Aned de Leon , M.C. Acosta-Enríquez , Abraham F. Jalbout , A. Apolinar-Iribe , S.J. Castillo
{"title":"The role of tautomerization in acetylacetone as a complexing agent: Theoretical perspectives","authors":"Aned de Leon , M.C. Acosta-Enríquez , Abraham F. Jalbout , A. Apolinar-Iribe , S.J. Castillo","doi":"10.1016/j.theochem.2010.07.013","DOIUrl":null,"url":null,"abstract":"<div><p>The interaction between CdS and acetylacetone as a complexing agent is examined. We have performed conformational searches, optimizations and frequency calculations in the MP2/LANL2DZ level of theory. The importance of acetylacetone lies in its ability to tautomerize and form stable compounds through the accessibility of the physical position of its oxygens.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"957 1","pages":"Pages 90-93"},"PeriodicalIF":0.0000,"publicationDate":"2010-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.07.013","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010004549","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 2
Abstract
The interaction between CdS and acetylacetone as a complexing agent is examined. We have performed conformational searches, optimizations and frequency calculations in the MP2/LANL2DZ level of theory. The importance of acetylacetone lies in its ability to tautomerize and form stable compounds through the accessibility of the physical position of its oxygens.
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