Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions

文献信息

发布日期 2020-05-02
DOI 10.1039/D0CP01068E
影响因子 3.676
作者

Paweł Tecmer, Frank Schindler, Aleksandra Leszczyk, Katharina Boguslawski


查看原文

摘要

We present a state-of-the-art quantum chemical study of mixed cation–cation interaction (CCI) driven complexes composed of uranyl and neptunyl units. Specifically, we consider the stability of the D-shaped and T-shaped structural rearrangements in CCIs, various oxidation states of the uranium and neptunium atom (V and VI), as well as a different number of unpaired electrons. Furthermore, we scrutinize the nuclear quadrupole interactions of the bare actinyl subunits and the most stable mixed CCI clusters. The electric field gradients (and nuclear quadrupole coupling constants) of neptunyls are reported for the first time. The characteristic features of the nuclear quadrupole interactions for the bare neptunyl ions are very similar to those predicted for uranyls. When the CCI clusters are formed, a considerable asymmetry is introduced compared to the bare actinyl cations. Most importantly, we are able to distinguish different types of CCIs with respect to their structural arrangement and their total charge by analyzing the electric field gradients at the uranium and neptunium nuclei.

相关文献

Front cover

Cover

DOI: 10.1039/B613643P

TTF-based bent-core liquid crystals

Inmaculada C. Pintre, José Luís Serrano, M. Blanca Ros, Josu Ortega, Ibón Alonso, Josu Martínez-Perdiguero, César L. Folcia, Jesús Etxebarria, Faustyna Goc, David B. Amabilino, Josep Puigmartí-Luis, Elba Gomar-Nadal

2008-03-31 Communication

DOI: 10.1039/B801196F

Contents

Front/Back Matter

DOI: 10.1039/B614030K

Anion-binding modes in a macrocyclic amidourea

Simon J. Brooks, Philip A. Gale, Mark E. Light

2006-09-05 Communication

DOI: 10.1039/B610938A

Highly fluorescent supramolecular gels with chirality transcription through hydrogen bonding

Jangwon Seo, Jong Won Chung, Eun-Hye Jo, Soo Young Park

2008-04-17 Communication

DOI: 10.1039/B802096E

Facile intramolecular C(sp3)–H bond activation with PdII

Martin Bröring, Christian Kleeberg

2008-04-08 Communication

DOI: 10.1039/B802185F

Hydrogen bonding directs the H2O2oxidation of platinum(ii) to a cis-dihydroxo platinum(iv) complex ‡

Russell A. Taylor, David J. Law, Glenn J. Sunley, Andrew J. P. White, George J. P. Britovsek

2008-04-11 Communication

DOI: 10.1039/B803370F

A short water-soluble self-assembling peptide forms amyloid-like fibrils

Sudipta Ray, Apurba K. Das, Michael G. B. Drew, Arindam Banerjee

2006-08-30 Communication

DOI: 10.1039/B607657B

A two component thermoreversible hydrogel of riboflavin and melamine: Enhancement of photoluminescence in the gel form

Swarup Manna, Abhijit Saha, Arun K. Nandi

2006-08-23 Communication

DOI: 10.1039/B608234C

Electrochemical parameters and techniques in drug development, with an emphasis on quinones and related compounds

Elizabeth Anne Hillard, Fabiane Caxico de Abreu, Danielle Cristhina Melo Ferreira, Gérard Jaouen, Marília Oliveira Fonseca Goulart, Christian Amatore

2008-04-10 Feature Article

DOI: 10.1039/B718116G

您可能还喜欢

化合物问答

如何储存1,2-环己二酮环乙缩醛(CAS号:4746-96-7)?

1,2-环己二酮环乙缩醛应储存在阴凉、干燥、通风良好的地方,避免阳光直射。建议使用密封容器保存,并保持环境温度在室温范围内,远离火源和热源。

4746-96-71,4-Dioxaspiro[4.5]d...
化合物问答

Ecopladib(CAS号:381683-92-7)的市场或研究趋势如何?

Ecopladib作为一种新型的药物,主要应用于治疗高胆固醇等疾病。目前,市场和研究趋势显示,Ecopladib因其独特的药理作用而受到关注。随着对心血管疾病治...

381683-92-7Ecopladib
化合物问答

2,3-Dimethyl-3H-imidazo[4,5-c]pyridine(CAS号:52538-09-7)通常如何合成?

2,3-二甲基-3H-咪唑[4,5-c]吡啶通常通过咪唑和2,3-二甲基吡啶的缩合反应合成。具体来说,将咪唑和2,3-二甲基吡啶在适当的溶剂中进行加热或加压反应...

52538-09-72,3-Dimethyl-3H-imid...
化合物问答

2,3,4,5-tetrahydro-1H-3-苯并氮杂环;盐酸盐(CAS号:17379-01-0)的市场或研究趋势如何?

该化合物在药物化学和有机合成中有一定的应用。近年来,随着对新型药物化合物的需求增加,该化合物的研究趋势主要集中在探索其生物活性,尤其是其在神经系统疾病治疗中的潜...

17379-01-02,3,4,5-Tetrahydro-1...
化合物问答

解草嗪(CAS号:68-90-6)安全吗?

解草嗪具有一定的化学毒性,因此在操作过程中需要采取适当的防护措施。应避免吸入、皮肤接触和眼睛接触。处理时应佩戴化学防护手套、实验服和护目镜。

68-90-6(2-Ethyl-1-benzofura...
化合物问答

如何储存盐酸甘氨酸丁酯(CAS号:13048-99-2)?

盐酸甘氨酸丁酯应储存在阴凉、干燥、通风良好的地方,避免阳光直射和高温环境,温度应控制在25℃以下。储存容器应密封,避免与空气中的水分和酸性物质接触,以防发生水解...

13048-99-2Butyl glycinate hydr...
化合物问答

什么是2-Iodo-N,N-dimethylbenzamide(CAS号:54616-46-5)?

2-碘-N,N-二甲基苯胺是一种有机化合物,化学名为2-Iodo-N,N-dimethylbenzamide。其分子式为C<sub>9</sub>H<sub>1...

54616-46-52-Iodo-N,N-dimethylb...
化合物问答

如何储存2-氨基-N-环己基乙酰胺(CAS号:16817-90-6)?

应储存于阴凉、干燥、通风良好的地方,避免高湿度和光照,最好存放在密封容器中。

16817-90-6N-Cyclohexylglycinam...
化合物问答

5-溴-2-(4H-1,2,4-三唑-4-基)吡啶(CAS号:959240-99-4)的市场或研究趋势如何?

随着医药、农药和新材料领域的发展,该化合物作为关键中间体的应用日益增多。特别是在药物合成中,由于其独特的化学性质,可以用于合成多种药物分子。未来的研究趋势可能集...

959240-99-45-Bromo-2-(4H-1,2,4-...
化合物问答

2,4-二溴-6-三氟甲基嘧啶(CAS号:785778-00-9)通常如何合成?

2,4-二溴-6-三氟甲基嘧啶通常通过溴化反应合成。首先,将6-三氟甲基嘧啶与溴化剂(如液溴)在适当的溶剂(如二氯甲烷、四氢呋喃)中反应,加入适当的催化剂(如四...

785778-00-92,4-Dibromo-6-(trifl...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。