LAUSR

Hydrogen bonds are one of the most important directional intermolecular interactions and play key role in chemical and biochemical systems, but there is still lack of prediction and understanding on their control. Herein, hydrogen binding energy (EHB) acted as driving force for controllably reconstructing hydrogen bonds with molecular scissors. We related hydrogen binding energies of the donor-acceptor couple (EHB,2) and the donor itself (EHB,1) and ΔG based on ΔG=a1•EHB,1+a2•EHB,2+a3. When EHB,1 and EHB,2 satisfy condition ΔG<0, the acceptor is predicted as a molecular scissor that possesses sufficient reconstruction capacity in breaking the initial hydrogen bonds and forming new ones. Remarkably, we developed an experimental method to determine the EHB values by a linear equation as a function of chemical shifts (δ) (lnδ+σδ=-EHB/RT+A), which is innovational since in the former research can EHB only be deduced from empirical formulas and DFT calculation. On that basis, the hydrogen bonds of α-cellulose were broken and reformed in molecular scissor-consisted deep eutectic solvents (DES), leading the white powder transformed into hydrogel and colorless and transparent thin film materials with distinct crystalline structure, surface flatness, and morphology.