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

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