Borabenzene and pentafluoroborabenzene adducts with dinitrogen, xenon and krypton: A quantum-chemical study

Structural parameters of borabenzene and pentafluoroborabenzene molecules and their adducts with N2, Xe, and Kr are calculated by the B3LYP quantum-chemical method. The adducts C6F5B·(N2, Xe, Kr) are characterized by the formation energies 36, 26, and 8 kcal mol−1, bond lengths 1.45, 2.23, and 2.21 Å, charges +0.2 (N2), +0.4 (Xe), and +0.3 au (Kr), and dipole moments 2.8, 7.0, and 6.0 D, respectively. The adducts C6H5B · (N2, Xe) have the total energies 18 and 11 kcal mol−1, bond lengths 1.48 and 2.45 Å, charges +0.1 (N2) and +0.3 au (Xe), and dipole moments 0.8 and 4.0 D, respectively. Unsubstituted borabenzene does not form a chemical bond with krypton.