Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex-Reference-Cited by-同舟云学术

Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

Published:2015 Issue:22 Volume:17 Page:14383-14392
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Freitag Leon¹²³⁴,Knecht Stefan⁵⁶⁷⁸,Keller Sebastian F.⁵⁶⁷⁸,Delcey Mickaël G.⁹¹⁰¹¹¹²¹³,Aquilante Francesco⁹¹⁰¹¹¹²¹³,Bondo Pedersen Thomas¹⁴¹⁵¹⁶¹⁷¹⁸,Lindh Roland¹⁹¹¹¹²¹³,Reiher Markus⁵⁶⁷⁸,González Leticia¹²³⁴

Affiliation:

1. Institut für theoretische Chemie

2. Universität Wien

3. 1090 Vienna

4. Austria

5. ETH Zürich

6. Laboratory of Physical Chemistry

7. 8093 Zürich

8. Switzerland

9. Department of Chemistry – Ångström

10. The Theoretical Chemistry Programme

11. Uppsala University

12. 751 20 Uppsala

13. Sweden

14. Centre for Theoretical and Computational Chemistry

15. Department of Chemistry

16. University of Oslo

17. 0315 Oslo

18. Norway

19. Uppsala Center for Computational Chemistry - UC3

Abstract

Multiconfigurational wavefunction analysis and entanglement measures based on von Neumann entropy shed light on the electronic structure of a Ru nitrosyl complex, in particular on the Ru–NO bond.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05278A

Reference104 articles.

1. NO News Is Good News

2. F. C. Fang , Nitric Oxide and Infection, Springer, 1999

3. L. J. Ignarro , Nitric Oxide: Biology and Pathobiology, Academic Press, 2000

4. Photochemistry of metal nitrosyl complexes. Delivery of nitric oxide to biological targets

5. Mechanistic Aspects of the Reactions of Nitric Oxide with Transition-Metal Complexes

Cited by 61 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Unveiling the electronic and molecular structure of a trinuclear ruthenium cluster containing one nitrosyl ligand;Journal of Molecular Structure;2024-07

2. Vibrational Entanglement through the Lens of Quantum Information Measures;The Journal of Physical Chemistry Letters;2024-06-28

3. Unravelling the 6sp ← 6s absorption spectra of Bi(iii) complexes;Dalton Transactions;2024

4. Physical entanglement between localized orbitals;Quantum Science and Technology;2023-10-16

5. Simulations of the Aqueous “Brown-Ring” Complex Reveal Fluctuations in Electronic Character;Inorganic Chemistry;2023-10-02