酸的电子结构和特性
Mark A Silver1, Samantha K Cary1, Alejandro J Garza2
1Department of Chemistry and Biochemistry, Florida State University , Tallahassee, Florida 32306, United States.
Journal of the American Chemical Society
|August 18, 2017
概括
酸化合物的合成揭示了Bk(IO3) 3和Bk(IO3) 4 ,其中Bk(IO3) 4呈现出意想不到的结构化学和不对称的电子基本状态. 249Bk的高放射性导致Bk (III) 在Bk (IO3) 4晶体中的氧化.
科学领域:
- 无机化学
- 放射化学
- 固态化学
背景情况:
- 乙化工,特别是 (Bk),由于其放射性和复杂的电子结构,提出了独特的挑战.
- 了解Bk化合物的结构和电子特性对于推动核科学和材料开发至关重要.
研究的目的:
- 合成和描述新的酸化合物,Bk(IO3) 3和Bk(IO3) 4.
- 研究这些化合物的结构,电子和光谱特性.
- 探索高放射性对249Bk的化学和物理性质的影响.
主要方法:
- 从249Bk (OH) 4和酸盐中热合成Bk (IO3) 3和Bk (IO3) 4.
- 用X射线结晶学测定Bk(IO3) 3和Bk(IO3) 4的结构.
- 光发光和吸收光谱用于研究电子转换和兴奋剂.
- 计算方法包括DFT,CASSCF和CONDON用于电子结构计算.
主要成果:
- Bk(IO3) 3与九坐标的Bk(III) 结晶成分层结构,与Am(III) 和Cf(III) 化合物同型.
- Bk(IO3) 4具有与Zr(IV) 相似的结构,而不是预期的活性化物结构,Bk-O键的长度较短,支持后性活性化物断裂.
- 249Bk的高放射性导致Bk (III) 到Bk (IV) 在Bk (IO3) 4的现场氧化,伴随着光谱特征的变化.
- 计算研究显示,由于旋转轨道合,共价和电子旋转分布不均,Bk(IV) 的基本状态不对称.
结论:
- Bk(IO3) 3和Bk(IO3) 4的合成和特征提供了对活性化物化学的新见解.
- Bk(IO3) 4的结构和电子特性挑战了现有的行为类化合物模型.
- 249Bk的高放射性对其化合物的稳定性和性能产生重大影响.
- 在Bk(IV) 中观察到的电子不对称性突出显示了重型活性化物中f电子行为的复杂性.
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