Theoretical design and simulation of supramolecular polymer unit based on multiple hydrogen bonds
Homodimer of DeAPb has more stability than other dimers in various conditions. Electron donating substituents can provide favorable free energies of dimerization. The dimerization can be favored in weakly polar solvents. Electron transfers from acceptor to donor owing to hyperconjugative interactions. UV absorption spectra show evident difference of ?max between monomers and dimers.
hydrogen bonds stability heterocycles dft