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.
Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States.
Zoltan
Z
Varga
Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455, United States.
Donald G
DG
Truhlar