Molecular Complexes of Iodine Monobromide with Bifunctional N‐containing Donors

Results of the joint experimental and computational studies of structural features, bonding, and thermodynamic properties of molecular complexes of iodine monobromide with bidentate nonchelating N‐containing donors, pyrazine (pyz), 4,4′‐bipyridine (bipy), and 1,2‐bis(4‐pyridyl)ethane (bpa) are reported. Comparison of structural, energetic, and electronic properties reveals that the Lewis basicity with respect to IBr increases in the order pyz < bipy < bpa, while Lewis acidity with respect to pyz increases in the order I 2 < IBr < ICl. Stabilization of IBr by complexation with bidentate nonchelating Lewis bases allows to recommend (IBr) 2 ·L complexes as a convenient source of IBr.