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.

ABSTRACT: 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 (C _ii ) 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 adduct formation through charge transfer (CT)), CT-MC (molecular complex formation through CT), or t-HB_wc (typical HB with covalency), while the vdW nature is predicted for the C-H⋯X interactions, for example. Energies for the formation of the pairs (ΔE) are linearly correlated with the total values of C

SUBMITTER: Nakanishi W 

PROVIDER: S-EPMC9055173 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature