{"title":"NS、NO、NN和ONS桥接自由基的混合DF/HF计算","authors":"A. Zakrassov, M. Kaftory","doi":"10.1016/S1463-0184(03)00045-5","DOIUrl":null,"url":null,"abstract":"<div><p><span>The hybrid density functional/Hartree-Fock methods (DF/HF) UB3LYP and UB1LYP with 6–31 G(d) basis set have been applied to the atomic spin densities and isotropic hyperfine coupling constants (hfcc’s) calculations of the NS, ONS, NN and NO bridged radicals. The calculated hfcc’s are in a good agreement with the experimental values. The results are explained in terms of the </span>molecular geometries and the influence of the substituents.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 1","pages":"Pages 31-42"},"PeriodicalIF":0.0000,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00045-5","citationCount":"1","resultStr":"{\"title\":\"The hybrid DF/HF calculations for the NS, NO, NN and ONS bridged radicals\",\"authors\":\"A. Zakrassov, M. Kaftory\",\"doi\":\"10.1016/S1463-0184(03)00045-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p><span>The hybrid density functional/Hartree-Fock methods (DF/HF) UB3LYP and UB1LYP with 6–31 G(d) basis set have been applied to the atomic spin densities and isotropic hyperfine coupling constants (hfcc’s) calculations of the NS, ONS, NN and NO bridged radicals. The calculated hfcc’s are in a good agreement with the experimental values. The results are explained in terms of the </span>molecular geometries and the influence of the substituents.</p></div>\",\"PeriodicalId\":10766,\"journal\":{\"name\":\"Crystal Engineering\",\"volume\":\"6 1\",\"pages\":\"Pages 31-42\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2003-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00045-5\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Crystal Engineering\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1463018403000455\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystal Engineering","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1463018403000455","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The hybrid DF/HF calculations for the NS, NO, NN and ONS bridged radicals
The hybrid density functional/Hartree-Fock methods (DF/HF) UB3LYP and UB1LYP with 6–31 G(d) basis set have been applied to the atomic spin densities and isotropic hyperfine coupling constants (hfcc’s) calculations of the NS, ONS, NN and NO bridged radicals. The calculated hfcc’s are in a good agreement with the experimental values. The results are explained in terms of the molecular geometries and the influence of the substituents.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
