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.
Revised: November 23, 2015 |
Published: September 8, 2015
Citation
Varga Z., and D.G. Truhlar. 2015.B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule.Inorganic Chemistry 54, no. 17:8552–8559. doi:10.1021/acs.inorgchem.5b01223