Liu Y.-Z.,Tianshui Normal University |
Liu Y.-Z.,Key Laboratory for New Molecule Materials Design and Function |
Yuan K.,Tianshui Normal University |
Yuan K.,Key Laboratory for New Molecule Materials Design and Function |
And 9 more authors.
Chinese Journal of Chemical Physics
Inverse halogen bonds interactions involving Br in the electronic deficiency systems of CH3 ⊕⋯Br - Y (Y=H, CCH, CN, NC) have been investigated by B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) methods. The calculated interaction energies with basis set super-position error correction of the four IXBs complexes are 218.87, 219.48, 159.18, and 143.05 kJ/mol (MP2/6-311++G(d, p)), respectively. The relative stabilities of the four complexes increased in the order: CH3 ⊕⋯BrCN