Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singlet
Author:
Affiliation:
1. Department of Chemistry and the Center for Advanced, Scientific Computing and Modeling; University of North Texas; Denton Texas
2. Physical Sciences Division; Pacific Northwest National Laboratory; Richland Washington
Funder
Robert A. Welch Foundation
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.25551/fullpdf
Reference40 articles.
1. The Electronic Properties of Diradicals
2. Diradicals
3. Diradicals – A Fifty Year Fascination
4. Structure and stability of oxyallyl. An MCSCF study
Cited by 4 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. From Stable Radicals to Thermally Robust High-Spin Diradicals and Triradicals;Chemical Reviews;2023-10-13
2. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids;Journal of Chemical Theory and Computation;2021-01-05
3. Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method;The Journal of Physical Chemistry A;2020-09-08
4. Negative Ion Photoelectron Spectroscopy Confirms the Prediction of a Singlet Ground State for the 1,8-Naphthoquinone Diradical;The Journal of Physical Chemistry A;2019-03-14
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