Theoretical characterization of single-electron iodine-bond weak interactions in CH3…I-Y(Y = BH2, H, CH3, C2H3, C2H, CN, NC) systems

Iodine-involved single-electron halogen bonds (SEXBs) weak interactions in the systems of CH3…I-Y(Y = BH2, H, CH3, CH=CH2, C≡CH, CN, NC) were investigated for the first time using B3LYP/6-311++G(d,p) and MP2/aug-cc-pVTZ computational levels (the relativistic effective core potential basis set of Lan... View More