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Title: B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule

Abstract

Cyclobutanetetrone, (CO)4, has a triplet ground state. Here we predict, based on electronic structure calculations, that the B2N2O4 molecule also has a triplet ground state and is therefore paramagnetic; the structure is an analogue of (CO)4 in which the carbon ring is replaced by a (BN)2 ring. Similar to (CO)4, the triplet ground-state structure of B2N2O4 is also thermodynamically unstable. Besides analysis of the molecular orbitals, we found that the partial atomic charges are good indicators for predicting magnetic ground states.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1227047
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Inorganic Chemistry; Journal Volume: 54; Journal Issue: 17
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Varga, Zoltan, and Truhlar, Donald G. B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule. United States: N. p., 2015. Web. doi:10.1021/acs.inorgchem.5b01223.
Varga, Zoltan, & Truhlar, Donald G. B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule. United States. doi:10.1021/acs.inorgchem.5b01223.
Varga, Zoltan, and Truhlar, Donald G. Tue . "B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule". United States. doi:10.1021/acs.inorgchem.5b01223.
@article{osti_1227047,
title = {B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule},
author = {Varga, Zoltan and Truhlar, Donald G.},
abstractNote = {Cyclobutanetetrone, (CO)4, has a triplet ground state. Here we predict, based on electronic structure calculations, that the B2N2O4 molecule also has a triplet ground state and is therefore paramagnetic; the structure is an analogue of (CO)4 in which the carbon ring is replaced by a (BN)2 ring. Similar to (CO)4, the triplet ground-state structure of B2N2O4 is also thermodynamically unstable. Besides analysis of the molecular orbitals, we found that the partial atomic charges are good indicators for predicting magnetic ground states.},
doi = {10.1021/acs.inorgchem.5b01223},
journal = {Inorganic Chemistry},
number = 17,
volume = 54,
place = {United States},
year = {Tue Sep 08 00:00:00 EDT 2015},
month = {Tue Sep 08 00:00:00 EDT 2015}
}
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