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. (Figure Presented).