Ab initio MP2/aug’-cc-pVTZ calculations demonstrate that protonation of N-Base:ClOH complexes at O leads to complexes (N-Base-Cl)⁺:OH₂, as a traditional N^...Cl halogen bond is replaced by a chlorine-transferred Cl^...O bond. For a fixed base, the binding energies of the latter complexes are more than an order of magnitude greater than the former. As a function of the Cl-N distance, EOM-CCSD Cl-N coupling constants show the evolution of the traditional halogen bond in the N-Base:ClOH complexes, to a chlorine-shared halogen bond in N₂:ClOH₂⁺, to a covalent bond in (N-Base-Cl)⁺:OH₂. ¹J(Cl-N) values for these complexes resemble ¹J(Cl-N) for the ions (N-Base-Cl)⁺.

从头算MP2 / aug'-cc-pVTZ计算表明，O处N-Base：ClOH配合物的质子化会导致配合物（N-Base-Cl）⁺：OH ₂，因为传统的N ^... Cl卤素键已被取代通过氯转移的Cl ^... O键 对于固定的碱，后者络合物的结合能比前者大一个数量级。作为Cl-N距离的函数，EOM-CCSD Cl-N耦合常数显示了N-Base：ClOH络合物中传统卤素键向N ₂：ClOH ₂ ^+中氯共享的卤素键的演化， （N-碱-Cl）⁺：OH _2中的共价键。^1个这些络合物的J（Cl-N）值类似于离子（N-Base-Cl）^+的1 J（Cl-N）。