Covalency in Americium(III) Hexachloride

化学 原子轨道 混合(物理) 共价键 分子轨道 计算化学 锕系元素 原子物理学 化学物理 无机化学 分子 电子 量子力学 物理 有机化学
作者
Justin N. Cross,Jing Su,Enrique R. Batista,Samantha K. Cary,William J. Evans,Stosh A. Kozimor,Veronika Mocko,Brian L. Scott,Benjamin W. Stein,Cory J. Windorff,Ping Yang
出处
期刊:Journal of the American Chemical Society [American Chemical Society]
卷期号:139 (25): 8667-8677 被引量:103
标识
DOI:10.1021/jacs.7b03755
摘要

Developing a better understanding of covalency (or orbital mixing) is of fundamental importance. Covalency occupies a central role in directing chemical and physical properties for almost any given compound or material. Hence, the concept of covalency has potential to generate broad and substantial scientific advances, ranging from biological applications to condensed matter physics. Given the importance of orbital mixing combined with the difficultly in measuring covalency, estimating or inferring covalency often leads to fiery debate. Consider the 60-year controversy sparked by Seaborg and co-workers (Diamond, R. M.; Street, K., Jr.; Seaborg, G. T. J. Am. Chem. Soc. 1954, 76, 1461) when it was proposed that covalency from 5f-orbitals contributed to the unique behavior of americium in chloride matrixes. Herein, we describe the use of ligand K-edge X-ray absorption spectroscopy (XAS) and electronic structure calculations to quantify the extent of covalent bonding in—arguably—one of the most difficult systems to study, the Am–Cl interaction within AmCl63–. We observed both 5f- and 6d-orbital mixing with the Cl-3p orbitals; however, contributions from the 6d-orbitals were more substantial. Comparisons with the isoelectronic EuCl63– indicated that the amount of Cl 3p-mixing with EuIII 5d-orbitals was similar to that observed with the AmIII 6d-orbitals. Meanwhile, the results confirmed Seaborg's 1954 hypothesis that AmIII 5f-orbital covalency was more substantial than 4f-orbital mixing for EuIII.
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