{"title":"水合肼-酮体系中 3-氯丙胺-1 与 1,3-丙硫醇钾反应机理的光学研究","authors":"E. Chirkina","doi":"10.36629/2686-777x-2023-1-17-126-135","DOIUrl":null,"url":null,"abstract":"Quantum chemical modeling of the mechanism of interaction of pro-pargyl chloride with potas-sium 1,3-propanedithiolate in the hydrazine hydrate–KOH system was carried out using the combined approach CCSD(T)/6-31+G*//B3LYP/6-311++G* *. The elementary stages of the re-action, possible intermediate compounds, reaction products and transition states have been es-tablished","PeriodicalId":280015,"journal":{"name":"Bulletin of the Angarsk State Technical University","volume":"108 20","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"THE ORETICAL STUDY OF THE REACTION MECHANISM 3-CHLOROPROPINE-1 WITH 1,3-POTASSIUM PROPANDITHIOLATE IN THE SYSTEM HYDRAZINE HYDRATE-KON\",\"authors\":\"E. Chirkina\",\"doi\":\"10.36629/2686-777x-2023-1-17-126-135\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Quantum chemical modeling of the mechanism of interaction of pro-pargyl chloride with potas-sium 1,3-propanedithiolate in the hydrazine hydrate–KOH system was carried out using the combined approach CCSD(T)/6-31+G*//B3LYP/6-311++G* *. The elementary stages of the re-action, possible intermediate compounds, reaction products and transition states have been es-tablished\",\"PeriodicalId\":280015,\"journal\":{\"name\":\"Bulletin of the Angarsk State Technical University\",\"volume\":\"108 20\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-12-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Bulletin of the Angarsk State Technical University\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.36629/2686-777x-2023-1-17-126-135\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Bulletin of the Angarsk State Technical University","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.36629/2686-777x-2023-1-17-126-135","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
THE ORETICAL STUDY OF THE REACTION MECHANISM 3-CHLOROPROPINE-1 WITH 1,3-POTASSIUM PROPANDITHIOLATE IN THE SYSTEM HYDRAZINE HYDRATE-KON
Quantum chemical modeling of the mechanism of interaction of pro-pargyl chloride with potas-sium 1,3-propanedithiolate in the hydrazine hydrate–KOH system was carried out using the combined approach CCSD(T)/6-31+G*//B3LYP/6-311++G* *. The elementary stages of the re-action, possible intermediate compounds, reaction products and transition states have been es-tablished