Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singlet: Calculations on 1,8-Naphthoquinone Predict that the Ground State of this Diradical Is a Singlet

Hrovat, David A.; Wang, Xue-Bin; Borden, Weston Thatcher

doi:10.1002/jcc.25551

Title: Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singlet: Calculations on 1,8-Naphthoquinone Predict that the Ground State of this Diradical Is a Singlet

Journal Article · Wed Oct 03 00:00:00 EDT 2018 · Journal of Computational Chemistry

DOI:https://doi.org/10.1002/jcc.25551· OSTI ID:1489226

Hrovat, David A. ^[1]; Wang, Xue-Bin ^[2];

^[1]

Department of Chemistry and the Center for Advanced, Scientific Computing and Modeling, University of North Texas, Denton Texas
Physical Sciences Division, Pacific Northwest National Laboratory, Richland Washington

(12/12)CASPT2, (16/14)CASPT2, B3LYP, and CCSD(T) calculations have been carried out on 1,8-Naphthoquinone (1,8-NQ), in order to predict the low-lying electronic states and their relative energies in this non-Kekulé quinone diradical. CASPT2 predicts a 1A1 ground state, with three other electronic states – 3B2, 3B1, and 1B1 – within about 10 kcal/mol of the ground state in energy. In contrast, CCSD(T) finds 3B2 to be the ground state, with 1A1 slightly higher in energy. Based on the comparisons of the singlet-triplet energy differences (?EST), calculated by CASPT2 and by CCSD(T) for two other non-Kekulé quinone diradicals, with the experimental values measured, by negative ion photoelectron spectroscopy (NIPES), it is predicted that NIPES experiments on 1,8-NQ•– will find that 1,8-NQ is a diradical with a singlet ground state.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1489226

Report Number(s):: PNNL-SA-135146

Journal Information:: Journal of Computational Chemistry, Vol. 40, Issue 1; ISSN 0192-8651

Publisher:: Wiley

Country of Publication:: United States

Language:: English

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