首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Four-component relativistic calculations of NMR shielding constants of the transition metal complexes. Part 1: Pentaammines of cobalt,rhodium, and iridium
Authors:Dmitry O Samultsev  Valentin A Semenov  Leonid B Krivdin
Institution:A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russia
Abstract:The nonrelativistic and four-component fully relativistic calculations of 1H, 15N, 59Co, 103Rh, and 193Ir shielding constants of pentaammineaquacomplexes of cobalt(III), rhodium(III), and iridium(III) were carried out at the density functional theory (DFT) level of theory. The noticeable deshielding relativistic corrections were observed for nitrogen shielding constants (chemical shifts), whereas those corrections were found to be negligible for protons. For the transition metals cobalt, rhodium, and iridium, relativistic corrections to their nuclear magnetic resonance (NMR) shielding constants were found to be rather small for cobalt and rhodium (some 5–10%), whereas they are essentially larger for iridium (up to 70%).
Keywords:1H  15N  59Co  103Rh  and 193IR NMR  four-component relativistic calculations  pentaammineaquacomplexes of cobalt(III)  rhodium(III)  iridium(III)
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号