This work was supported by the National Natural Science Foundation of China (No.51063006 and No.50975273) and the "QingLan" Talent Engineering Funds of Tianshui Normal University.
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 cal...