Intrinsic Dynamic Nature of Neutral Hydrogen Bonds Elucidated with QTAIM Dual Functional Analysis: Role of the Compliance Force Constants and QTAIM-DFA Parameters in Stability.

ABSTRACT: The dynamic and static nature of various neutral hydrogen bonds (nHBs) is elucidated with quantum theory of atoms-in-molecules dual functional analysis (QTAIM-DFA). The perturbed structures generated by using the coordinates derived from the compliance force constants (C_ij ) of internal vibrations are employed for QTAIM-DFA. The method is called CIV. The dynamic nature of CIV is described as the "intrinsic dynamic nature", as the coordinates are invariant to the choice of the coordinate system. nHBs are, for example, predicted to be van der Waals (H₂Se-✶-HSeH; ✶=bond critical point), t-HB_nc (typical-HBs with no covalency: HI-✶-HI), t-HB_wc (t-HBs with covalency: H₂C=O-✶-HI), CT-MC [molecular complex fo

SUBMITTER: Nishide T 

PROVIDER: S-EPMC6077874 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature