Tao Hong Li , Chuan Ming Wang , Xiao Guang Xie , Zhu Ming Jian
{"title":"Pt与CH2FCl气相反应中C-H和C-X键的竞争活化:DFT研究","authors":"Tao Hong Li , Chuan Ming Wang , Xiao Guang Xie , Zhu Ming Jian","doi":"10.1016/j.theochem.2010.07.040","DOIUrl":null,"url":null,"abstract":"<div><p>The reaction of Pt (<sup>3</sup>D, <sup>1</sup>S) with CH<sub>2</sub>FCl was theoretically investigated using B3LYP method. The results indicate that C–F, C–Cl and C–H bonds can be activated by Pt atom. C–F bond activation has the highest energy barriers on both triplet and singlet surfaces (154.6 and 58.5<!--> <!-->kJ/mol, respectively). C–Cl bond activation has lower barrier on triplet surface (98.3<!--> <!-->kJ/mol), and it is barrierless process on singlet surface. C–H activation was only found on triplet surface with a barrier of 92.3<!--> <!-->kJ/mol. Pathways for the HF, HCl and H<sub>2</sub>-elimination were proposed and the experimentally observed product CHF–PtHCl is in fact reaction intermediate.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"959 1","pages":"Pages 8-14"},"PeriodicalIF":0.0000,"publicationDate":"2010-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.07.040","citationCount":"9","resultStr":"{\"title\":\"Competitive activation of C–H and C–X bonds in gas phase reaction of Pt with CH2FCl: A DFT study\",\"authors\":\"Tao Hong Li , Chuan Ming Wang , Xiao Guang Xie , Zhu Ming Jian\",\"doi\":\"10.1016/j.theochem.2010.07.040\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The reaction of Pt (<sup>3</sup>D, <sup>1</sup>S) with CH<sub>2</sub>FCl was theoretically investigated using B3LYP method. The results indicate that C–F, C–Cl and C–H bonds can be activated by Pt atom. C–F bond activation has the highest energy barriers on both triplet and singlet surfaces (154.6 and 58.5<!--> <!-->kJ/mol, respectively). C–Cl bond activation has lower barrier on triplet surface (98.3<!--> <!-->kJ/mol), and it is barrierless process on singlet surface. C–H activation was only found on triplet surface with a barrier of 92.3<!--> <!-->kJ/mol. Pathways for the HF, HCl and H<sub>2</sub>-elimination were proposed and the experimentally observed product CHF–PtHCl is in fact reaction intermediate.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"959 1\",\"pages\":\"Pages 8-14\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-11-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.07.040\",\"citationCount\":\"9\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0166128010005051\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010005051","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Competitive activation of C–H and C–X bonds in gas phase reaction of Pt with CH2FCl: A DFT study
The reaction of Pt (3D, 1S) with CH2FCl was theoretically investigated using B3LYP method. The results indicate that C–F, C–Cl and C–H bonds can be activated by Pt atom. C–F bond activation has the highest energy barriers on both triplet and singlet surfaces (154.6 and 58.5 kJ/mol, respectively). C–Cl bond activation has lower barrier on triplet surface (98.3 kJ/mol), and it is barrierless process on singlet surface. C–H activation was only found on triplet surface with a barrier of 92.3 kJ/mol. Pathways for the HF, HCl and H2-elimination were proposed and the experimentally observed product CHF–PtHCl is in fact reaction intermediate.
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