Tomohiro Watanabe, T. Tachikawa, Nobutaka Kitahara, S. Tokita
{"title":"炭疽[1,9 -bc: 4,10 -b'c']二铬烯的电子态及其内过氧化物的结构分析","authors":"Tomohiro Watanabe, T. Tachikawa, Nobutaka Kitahara, S. Tokita","doi":"10.2477/JCHEMSOFT.3.59","DOIUrl":null,"url":null,"abstract":"芳香族化合物への一重項酸素の付加反応は, ホトクロミックへの応用から極めて興味深い. しかし, 化合物によっては酸素の付加位置を特定することは難しい.アントラ[1,9-b,c:4,10-b';c]ジクロメン (1) の酸素付加体の単結晶を作成し, X線結晶構造解析によって酸素の付加位置を特定した.その結果は, AM1とPM3法によるHOMOの係数からの予測とも一致した.","PeriodicalId":205210,"journal":{"name":"Journal of Chemical Software","volume":"28 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"1996-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Electronic State of Anthra[1, 9-bc:4, 10-b'c']dichromene and Structural Analysis of Its Endoperoxide\",\"authors\":\"Tomohiro Watanabe, T. Tachikawa, Nobutaka Kitahara, S. Tokita\",\"doi\":\"10.2477/JCHEMSOFT.3.59\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"芳香族化合物への一重項酸素の付加反応は, ホトクロミックへの応用から極めて興味深い. しかし, 化合物によっては酸素の付加位置を特定することは難しい.アントラ[1,9-b,c:4,10-b';c]ジクロメン (1) の酸素付加体の単結晶を作成し, X線結晶構造解析によって酸素の付加位置を特定した.その結果は, AM1とPM3法によるHOMOの係数からの予測とも一致した.\",\"PeriodicalId\":205210,\"journal\":{\"name\":\"Journal of Chemical Software\",\"volume\":\"28 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1996-10-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Software\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2477/JCHEMSOFT.3.59\",\"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 Chemical Software","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2477/JCHEMSOFT.3.59","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}