Transuranic Computational Chemistry

被引：50

作者：

Kaltsoyannis, Nikolas ^{[1
]}

机构：

[1] Univ Manchester, Sch Chem, Oxford Rd, Manchester M13 9PL, Lancs, England

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2018年 / 24卷 / 12期

关键词：

actinides; computational chemistry; covalency; density functional calculations; organometallic chemistry; RAY-ABSORPTION SPECTROSCOPY; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; WATER-ADSORPTION; OXIDATION-STATE; BONDING TRENDS; TH-CM; COVALENCY; ACTINOCENES; SERIES;

D O I：

10.1002/chem.201704445

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Recent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems. The role of the metal valence orbitals in covalent bonding is a particular focus, especially the consequences of the stabilization of the 5f orbitals as the actinide series is traversed. The fledgling chemistry of transuranic elements in the + II oxidation state is highlighted. Throughout, the symbiotic interplay of experimental and computational studies is emphasized; the extraordinary challenges of experimental transuranic chemistry afford computational chemistry a particularly valuable role at the frontier of the periodic table.

引用

页码：2815 / 2825

页数：11

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