{"title":"五元环氨基自由基的力场计算。","authors":"F Vila, P Tordo, D Siri, G Pèpe","doi":"10.3109/10715769309056s17","DOIUrl":null,"url":null,"abstract":"<p><p>Two force fields (MM2 and Genmol) have been applied to the modeling of five membered ring aminoxyl radicals. For the six molecules which were investigated the geometry of the conformation with the lowest strain energy was in very good agreement with the X-ray geometry. However owing to the high flexibility of five membered rings other conformations were shown to have a strain energy close to the energy minimum.</p>","PeriodicalId":12438,"journal":{"name":"Free radical research communications","volume":"19 Suppl 1 ","pages":"S17-22"},"PeriodicalIF":0.0000,"publicationDate":"1993-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.3109/10715769309056s17","citationCount":"5","resultStr":"{\"title\":\"Force field calculations on five membered ring aminoxyl radicals.\",\"authors\":\"F Vila, P Tordo, D Siri, G Pèpe\",\"doi\":\"10.3109/10715769309056s17\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Two force fields (MM2 and Genmol) have been applied to the modeling of five membered ring aminoxyl radicals. For the six molecules which were investigated the geometry of the conformation with the lowest strain energy was in very good agreement with the X-ray geometry. However owing to the high flexibility of five membered rings other conformations were shown to have a strain energy close to the energy minimum.</p>\",\"PeriodicalId\":12438,\"journal\":{\"name\":\"Free radical research communications\",\"volume\":\"19 Suppl 1 \",\"pages\":\"S17-22\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1993-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.3109/10715769309056s17\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Free radical research communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.3109/10715769309056s17\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Free radical research communications","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3109/10715769309056s17","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Force field calculations on five membered ring aminoxyl radicals.
Two force fields (MM2 and Genmol) have been applied to the modeling of five membered ring aminoxyl radicals. For the six molecules which were investigated the geometry of the conformation with the lowest strain energy was in very good agreement with the X-ray geometry. However owing to the high flexibility of five membered rings other conformations were shown to have a strain energy close to the energy minimum.
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