4.5 Article Proceedings Paper

Structures and hyperfine properties of ferrocene muonium adducts

期刊

PHYSICA B-CONDENSED MATTER
卷 374, 期 -, 页码 307-309

出版社

ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2005.11.080

关键词

density functional theory; radicals; mu SR; ferrocene

向作者/读者索取更多资源

The existence of multiple paramagnetic muonium adducts to ferrocene was first reported by Jayasooriya et al. in 1997, based on the presence of more than one component in the muon's spin relaxation (U.A. Jayasooriya, J.A. Stride, G.M. Aston, Appl. Magn. Reson. 13 (1997) 165.) Interpretation of the data was based on a model involving three paramagnetic species, assigned to two cycl open tadieny) ring adducts and a radical in which Mu binds directly to the metal. In this work, these species are studied by density functional methods. All three adducts are found to be stable in the staggered (antiprismatic) ring geometry, with the cyclopentadienyl adduct favored energetically by similar to 80 kJ mol(-1). No evidence is found for an agostic species of the type known for protonated ferrocenes. Computed values of A(iso) show strong method-dependence attributed to spin polarization and spin contamination effects. (c) 2005 Elsevier B.V. All rights reserved.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.5
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据