Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO

Literature Information

Publication Date 2013-11-04
DOI 10.1039/C3CP53975J
Impact Factor 3.676
Authors

Paweł Tecmer, Katharina Boguslawski, Örs Legeza, Markus Reiher


View Original

Abstract

The accurate description of the complexation of the CUO molecule by Ne and Ar noble gas matrices represents a challenging task for present-day quantum chemistry. Especially, the accurate prediction of the spin ground state of different CUO–noble-gas complexes remains elusive. In this work, the interaction of the CUO unit with the surrounding noble gas matrices is investigated in terms of complexation energies and dissected into its molecular orbital quantum entanglement patterns. Our analysis elucidates the anticipated singlet–triplet ground-state reversal of the CUO molecule diluted in different noble gas matrices and demonstrates that the strongest uranium–noble gas interaction is found for CUOAr4 in its triplet configuration.

Related Literature

Functional materials for aqueous redox flow batteries: merits and applications

Fulong Zhu, Wei Guo, Yongzhu Fu

2023-11-10 Review Article

DOI: 10.1039/D3CS00703K

Chemical technology principles for selective bioconjugation of proteins and antibodies

Preeti Chauhan, Ragendu V., Mohan Kumar, Rajib Molla, Surya Dev Mishra, Sneha Basa, Vishal Rai

2023-12-14 Review Article

DOI: 10.1039/D3CS00715D

Revolutionizing the structural design and determination of covalent–organic frameworks: principles, methods, and techniques

Yikuan Liu, Xiaona Liu, An Su, Chengtao Gong, Shenwei Chen, Liwei Xia, Chengwei Zhang, Xiaohuan Tao, Yue Li, Yonghe Li, Tulai Sun, Mengru Bu, Wei Shao, Jia Zhao, Xiaonian Li, Yongwu Peng, Yihan Zhu

2023-12-15 Review Article

DOI: 10.1039/D3CS00287J

Front cover

2023-11-13 Cover

DOI: 10.1039/D3CS90089D

Reactivity of metal–oxo clusters towards biomolecules: from discrete polyoxometalates to metal–organic frameworks

David E. Salazar Marcano, Nada D. Savić, Kilian Declerck, Shorok A. M. Abdelhameed, Tatjana N. Parac-Vogt

2023-11-28 Review Article

DOI: 10.1039/D3CS00195D

Back cover

2024-01-22 Cover

DOI: 10.1039/D4CS90007C

Contents list

2024-01-22 Front/Back Matter

DOI: 10.1039/D4CS90006E

Strategies to engineer various nanocarrier-based hybrid catalysts for enhanced chemodynamic cancer therapy

Ji-Na Hao, Kaiming Ge, Guoli Chen, Bin Dai

2023-10-24 Tutorial Review

DOI: 10.1039/D3CS00356F

Recent advances in supramolecular fullerene chemistry

Youzhi Xu, Max von Delius

2023-10-18 Review Article

DOI: 10.1039/D2CS00937D

You might also like

Compound Q&A

What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?

(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...

23930-19-0(3alpha,5alpha)-3-Hy...
Compound Q&A

What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?

The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...

546141-56-44-Amino-6-chloro-2-p...
Compound Q&A

Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?

Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...

24472-88-6(2-Benzoylethyl)trim...
Compound Q&A

Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?

N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...

393-12-4N-[4-Nitro-3-(triflu...
Compound Q&A

Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?

There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...

4605-14-5N,N'-Bis(3-aminoprop...
Compound Q&A

What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?

When handling Aluminium trihexadecanoate, it is important to use appropriate per...

555-35-1Aluminium trihexadec...
Compound Q&A

What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?

(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...

52188-11-1(1,1-Dioxido-3-oxo-1...
Compound Q&A

Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?

Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...

3123-97-55,5-dimethyloxolan-2...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.