Intrinsic dynamic and static nature of each HB in the multi-HBs between nucleobase pairs and its behavior, elucidated with QTAIM dual functional analysis and QC calculations

The intrinsic dynamic and static nature of each HB in the multi-HBs between nucleobase pairs (Nu-Nu') is elucidated with QTAIM dual functional analysis (QTAIM-DFA). Perturbed structures generated using coordinates derived from the compliance constants (Cii ) are employed for QTAIM-DFA. The method is called CIV. Two, three, or four HBs are detected for Nu-Nu'. Each HB in Nu-Nu' is predicted to have the nature of CT-TBP (trigonal bipyramidal...