The X-ray constrained wavefunction of the [Mn(CO)₄{(C₆H₅)₂P-S-C(Br₂)-P(C₆H₅)₂}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions

The topology of the C—Br...Br dihalogen bond present in the title complex, as well as that of several noncovalent intramolecular C—H...Br—C interactions, have been studied from the point of view of the QTAIM and ELF methodologies applied to an X-ray constrained wavefunction.