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• W2887228812 abstract "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 ClN distance, EOM-CCSD ClN 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(ClN) values for these complexes resemble 1J(ClN) for the ions (N-Base-Cl)+." @default.
• W2887228812 created "2018-08-22" @default.
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• W2887228812 date "2018-10-01" @default.
• W2887228812 modified "2023-10-14" @default.
• W2887228812 title "Using protonation to change a Cl⋯N halogen bond in N-Base:ClOH complexes to a Cl⋯O halogen bond" @default.
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• W2887228812 doi "https://doi.org/10.1016/j.cplett.2018.08.027" @default.
• W2887228812 hasPublicationYear "2018" @default.
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