Behavior of Multi-HBs in Acetic Acid Dimer and Related Species: QTAIM Dual Functional Analysis Employing Perturbed Structures Generated Using Coordinates from Compliance Force Constants

The dynamic and static nature of each hydrogen bond (HB) in acetic acid dimer (1), acetamide dimer (2a), thio- and seleno-derivatives of 2a (2b and 2c, respectively), and acetic acid–acetamide mixed dimer (3) was elucidated with QTAIM dual functional analysis (QTAIM-DFA). Such multi-HBs will form in 1–3, in close proximity in space, and interact mutually and strongly with each other. Perturbed structures generated using coordinates derived from...