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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

Abstract

(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.

Authors:
 [1];  [2]; ORCiD logo [1]
  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
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1489226
Report Number(s):
PNNL-SA-135146
Journal ID: ISSN 0192-8651
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Volume: 40; Journal Issue: 1; Journal ID: ISSN 0192-8651
Publisher:
Wiley
Country of Publication:
United States
Language:
English

Citation Formats

Hrovat, David A., Wang, Xue-Bin, and Borden, Weston Thatcher. 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. United States: N. p., 2018. Web. doi:10.1002/jcc.25551.
Hrovat, David A., Wang, Xue-Bin, & Borden, Weston Thatcher. 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. United States. doi:10.1002/jcc.25551.
Hrovat, David A., Wang, Xue-Bin, and Borden, Weston Thatcher. Wed . "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". United States. doi:10.1002/jcc.25551.
@article{osti_1489226,
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},
author = {Hrovat, David A. and Wang, Xue-Bin and Borden, Weston Thatcher},
abstractNote = {(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.},
doi = {10.1002/jcc.25551},
journal = {Journal of Computational Chemistry},
issn = {0192-8651},
number = 1,
volume = 40,
place = {United States},
year = {2018},
month = {10}
}

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