Valence Bond Theory Allows a Generalized Description of Hydrogen Bonding.

ABSTRACT: This paper describes the nature of the hydrogen bond (HB), B:---H-A, using valence bond theory (VBT). Our analysis shows that the most important HB interactions are polarization and charge transfer, and their corresponding sum displays a pattern that is identical for a variety of energy decomposition analysis (EDA) methods. Furthermore, the sum terms obtained with the different EDA methods correlate linearly with the corresponding VB quantities. The VBT analysis demonstrates that the total covalent-ionic resonance energy (RE_CS) of the HB portion (B---H in B:---H-A) correlates linearly with the dissociation energy of the HB, ΔE_diss. In principle, therefore, RE_CS(HB) can be determined by experiment. The VBT wavefunction reveals that the c

SUBMITTER: Shaik S 

PROVIDER: S-EPMC10510329 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature