Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization

[1710.10952] Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Atomic and Molecular Clusters arXiv:1710.10952 (physics) [Submitted on 30 Oct 2017] Title: Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization Authors: Zhiyuan Zhang , Wanrun Jiang , Bo Wang , Yanqiang Yang , Zhigang Wang View a PDF of the paper titled Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization, by Zhiyuan Zhang and 4 other authors View PDF Abstract: Since roaming was found as a new but common reaction path of isomerization, many of its properties, especially those of roaming transition state (TSR), have been studied recently on many systems. However, the mechanism of roaming is still not clear at the atomic level. In this work, we used first-principles calculations to illustrate the detailed structure of TSR in an internal isomerization process of nitrobenzene. The calculations distinctively show its nature of antiferromagnetic coupling between two roaming fragments. Moreover, the effect of dispersion is also revealed as an important issue for the stability of the TSR. Our work provides a new insight from the view of electronic structure towards the TSR and contributes to the basic understanding of the roaming systems. Comments: 7 pages, 2 figures Subjects: Atomic and Molecular Clusters (physics.atm-clus) ; Chemical Physics (physics.chem-ph) Cite as: arXiv:1710.10952 [physics.atm-clus] (or arXiv:1710.10952v1 [physics.atm-clus] for this version) https://doi.org/10.48550/arXiv.1710.10952 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Chinese Phys. B 2018, 27, 013102 Related DOI : https://doi.org/10.1088/1674-1056/27/1/013102 Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Mon, 30 Oct 2017 14:08:56 UTC (618 KB) Full-text links: Access Paper: View a PDF of the paper titled Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization, by Zhiyuan Zhang and 4 other authors View PDF view license Current browse context: physics.atm-clus < prev | next > new | recent | 2017-10 Change to browse by: physics physics.chem-ph References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

Related documents

• Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization#611192
• Raman relaxation in Yb(iii) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure.#1134526
• Anisotropic Electronic Correlations in the Spin Density Wave State of La$_3$Ni$_2$O$_7$#662404
• Anisotropic Electronic Correlations in the Spin Density Wave State of La$_3$Ni$_2$O$_7$#661354
• Spin-disorder-induced angular anisotropy in polarized magnetic neutron scattering#629793